Mrv0541 08271307232D
51 57 0 0 0 0 999 V2000
-1.8809 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 0.1567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4556 0.9813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1676 1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 0.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 2.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1230 2.3408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4968 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1009 3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 0.2075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3490 0.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -0.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8630 -1.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6216 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -1.8253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0232 -1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 -2.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -2.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6742 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -2.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7221 -0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -2.7228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9263 -3.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5366 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 -3.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 -3.9603 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
2 3 2 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 1 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 1 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 1 0 0 0
11 12 1 0 0 0 0
11 15 1 6 0 0 0
13 39 2 0 0 0 0
14 24 1 0 0 0 0
14 27 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
23 21 1 6 0 0 0
23 28 1 0 0 0 0
23 32 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 45 2 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 36 1 1 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
30 38 1 6 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 46 1 1 0 0 0
35 49 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 6 0 0 0
40 50 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 1 0 0 0
48 49 1 0 0 0 0
48 51 1 1 0 0 0
M END
> <DATABASE_ID>
FDB017679
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1C[C@]23CC[C@]4(O2)O[C@@H](CC[C@@]4(C)O)CC(=C)CCCC2=NC[C@H](C)[C@@H](C)C[C@@]22CCC(C4OC(=O)C(C)=C4)=C(C)[C@@H]2\C=C(C)\[C@@H](O)C[C@H]1O3
> <INCHI_IDENTIFIER>
InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29+,30-,32-,34-,35-,36+,37?,40+,41+,42-,43+/m0/s1
> <INCHI_KEY>
BDNZANPABAQRBQ-IIQZLXBESA-N
> <FORMULA>
C43H63NO7
> <MOLECULAR_WEIGHT>
705.9628
> <EXACT_MASS>
705.460453375
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
80.58489113082248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
7.476384411666666
> <ALOGPS_LOGS>
-6.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.507849088809714
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.11481710195498
> <JCHEM_PKA_STRONGEST_BASIC>
6.834239456728953
> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002
> <JCHEM_REFRACTIVITY>
200.48280000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.65e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017679
> <GENERIC_NAME>
Spirolide C
$$$$