(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

C32H50O6 — CID 51041527

IUPAC(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@@]23C[C@]32CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
InChIKeyWXNIFHRIHUQKMQ-JXAGPYDFSA-N
MW530.75 g/mol
LogP5.75
Rot. Bonds6

About (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (PubChem CID 51041527) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
PubChem CID51041527
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@@]23C[C@]32CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
InChIKeyWXNIFHRIHUQKMQ-JXAGPYDFSA-N
XLogP5.75
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-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

10-acetyloxy-6-hydroxy-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 75604772
(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
(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
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
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 139318192
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate
CID 44566686
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 15767716
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22296960
(3S,7S,9S,13R,14S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16738771

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The IUPAC name of (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (CID 51041527) is (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.
What is the SMILES notation for (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The canonical SMILES for (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is CC(=O)O[C@H]1C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@@]23C[C@]32CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12.
What is the InChIKey of (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
The InChIKey is WXNIFHRIHUQKMQ-JXAGPYDFSA-N. The full InChI is InChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1.
What are the key properties of (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid has a molecular weight of 530.75 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is sourced from PubChem (CID 51041527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).