Mrv0541 02241207582D
61 69 0 0 0 0 999 V2000
0.4708 2.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 2.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 2.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 2.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 3.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 1.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 2.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6392 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 2.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -3.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -3.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -1.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -1.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -0.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 0.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 59 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 61 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 58 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 60 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
38 44 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 55 1 0 0 0 0
44 46 1 0 0 0 0
45 46 1 0 0 0 0
45 49 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 54 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017479
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC(C)=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+
> <INCHI_KEY>
FWMJPUBOGPIFOU-PKNBQFBNSA-N
> <FORMULA>
C48H73NO12
> <MOLECULAR_WEIGHT>
856.0927
> <EXACT_MASS>
855.513276805
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
96.24555417869738
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-4'',6-dimethyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
4.96760910787923
> <ALOGPS_LOGS>
-5.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.868226808228105
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0294009238445065
> <JCHEM_PKA_STRONGEST_BASIC>
9.319417821635506
> <JCHEM_POLAR_SURFACE_AREA>
163.63
> <JCHEM_REFRACTIVITY>
226.19850000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-4'',6-dimethyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017479
> <GENERIC_NAME>
Azaspiracid 2
$$$$