Mrv0541 05061305142D
54 58 0 0 0 0 999 V2000
0.8571 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 5.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 5.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 4.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 5.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 5.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 5.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 4.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 6.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 4.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 3.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
17 16 1 0 0 0 0
18 15 2 0 0 0 0
20 19 1 0 0 0 0
23 4 1 0 0 0 0
23 21 1 0 0 0 0
24 5 1 0 0 0 0
24 21 1 0 0 0 0
25 6 1 0 0 0 0
25 22 1 0 0 0 0
26 7 1 0 0 0 0
26 22 1 0 0 0 0
27 8 1 0 0 0 0
28 9 1 0 0 0 0
29 10 1 0 0 0 0
30 12 1 0 0 0 0
31 13 1 0 0 0 0
32 15 1 0 0 0 0
33 16 1 0 0 0 0
34 27 1 0 0 0 0
34 28 1 0 0 0 0
35 27 1 0 0 0 0
35 30 1 0 0 0 0
36 23 1 0 0 0 0
36 28 1 0 0 0 0
37 24 1 0 0 0 0
37 31 1 0 0 0 0
38 25 1 0 0 0 0
38 30 1 0 0 0 0
39 31 1 0 0 0 0
40 11 1 0 0 0 0
40 19 1 0 0 0 0
40 33 1 0 0 0 0
41 14 1 0 0 0 0
41 17 1 0 0 0 0
41 29 1 0 0 0 0
42 18 1 0 0 0 0
42 26 1 0 0 0 0
43 20 1 0 0 0 0
43 32 1 0 0 0 0
44 32 1 0 0 0 0
45 34 1 0 0 0 0
46 35 2 0 0 0 0
47 39 2 0 0 0 0
48 39 1 0 0 0 0
49 41 1 0 0 0 0
50 29 1 0 0 0 0
50 33 1 0 0 0 0
51 36 1 0 0 0 0
51 37 1 0 0 0 0
52 38 1 0 0 0 0
52 42 1 0 0 0 0
53 40 1 0 0 0 0
53 43 1 0 0 0 0
54 42 1 0 0 0 0
54 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002313
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)
> <INCHI_KEY>
VHKXXVVRRDYCIK-UHFFFAOYSA-N
> <FORMULA>
C43H72O11
> <MOLECULAR_WEIGHT>
765.0252
> <EXACT_MASS>
764.507463146
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
85.60769671293573
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
7.876819573333334
> <ALOGPS_LOGS>
-5.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.791985314608876
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462202439366
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617
> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998
> <JCHEM_REFRACTIVITY>
204.53790000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002313
> <GENERIC_NAME>
Narasin
$$$$