(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

C31H52O7 — CID 162942678

IUPAC(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/t18-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyDHBRFQPOOWANLV-XCAISMPLSA-N
MW536.75 g/mol
LogP3.59
Rot. Bonds7

About (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (PubChem CID 162942678) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
PubChem CID162942678
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/t18-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyDHBRFQPOOWANLV-XCAISMPLSA-N
XLogP3.59
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid with MolForge

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Related Compounds

(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 164769817
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 162927598
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 162823156
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,11S,12S,15S,16R)-15-[(2S,5S)-2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 10818476
(1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 10720258
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
CID 163006647
(1S,3R,6S,7S,8S,11R,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 163021456
methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 85277413
(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
CID 67893726
(5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one
CID 71658234
4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 85276874
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 163009328

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The IUPAC name of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (CID 162942678) is (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.
What is the SMILES notation for (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The canonical SMILES for (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is CC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The InChIKey is DHBRFQPOOWANLV-XCAISMPLSA-N. The full InChI is InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/t18-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid has a molecular weight of 536.75 g/mol, XLogP of 3.59, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is sourced from PubChem (CID 162942678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).