(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one

C21H28O2 — CID 70007093

IUPAC(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@]13C[C@H]3C[C@]2(C)O
InChIInChI=1S/C21H28O2/c1-18-8-6-15(22)10-13(18)4-5-17-16(18)7-9-19(2)20(3,23)11-14-12-21(14,17)19/h4-5,10,14,16-17,23H,6-9,11-12H2,1-3H3/t14-,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyYEAPMGXCJNSICH-DOTXUXAMSA-N
MW312.45 g/mol
LogP4.05
Rot. Bonds

About (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one

(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one (PubChem CID 70007093) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one.

Molecular Properties

Compound Name(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one
PubChem CID70007093
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@]13C[C@H]3C[C@]2(C)O
InChIInChI=1S/C21H28O2/c1-18-8-6-15(22)10-13(18)4-5-17-16(18)7-9-19(2)20(3,23)11-14-12-21(14,17)19/h4-5,10,14,16-17,23H,6-9,11-12H2,1-3H3/t14-,16+,17-,18+,19-,20+,21+/m1/s1
InChIKeyYEAPMGXCJNSICH-DOTXUXAMSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one?
The IUPAC name of (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one (CID 70007093) is (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one.
What is the SMILES notation for (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one?
The canonical SMILES for (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one is C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@]13C[C@H]3C[C@]2(C)O.
What is the InChIKey of (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one?
The InChIKey is YEAPMGXCJNSICH-DOTXUXAMSA-N. The full InChI is InChI=1S/C21H28O2/c1-18-8-6-15(22)10-13(18)4-5-17-16(18)7-9-19(2)20(3,23)11-14-12-21(14,17)19/h4-5,10,14,16-17,23H,6-9,11-12H2,1-3H3/t14-,16+,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one?
(1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one has a molecular weight of 312.45 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7S,10S,11R)-6-hydroxy-6,7,11-trimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-15,17-dien-14-one is sourced from PubChem (CID 70007093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).