(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

C29H48O2 — CID 146156521

IUPAC(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
SMILESCC(CC=CC(C)(C)O)C1CC[C@@]2(C)C3CCC4C(C)C(O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,26-,27+,28-,29+/m1/s1
InChIKeyKOFMMFYDTYVKTQ-DXMXJYBYSA-N
MW428.70 g/mol
LogP6.75
Rot. Bonds4

About (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

(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 (PubChem CID 146156521) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146156521
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(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
SMILESCC(CC=CC(C)(C)O)C1CC[C@@]2(C)C3CCC4C(C)C(O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,26-,27+,28-,29+/m1/s1
InChIKeyKOFMMFYDTYVKTQ-DXMXJYBYSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
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
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
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,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
15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85135698
[(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
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
7,7,12,16-tetramethyl-15-(6-methylhepta-4,6-dien-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85226353
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CC=CC(C)(C)O)C1CC[C@@]2(C)C3CCC4C(C)C(O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is KOFMMFYDTYVKTQ-DXMXJYBYSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,26-,27+,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.70 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146156521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).