(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one

C20H30O2 — CID 142146851

IUPAC(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@H]43)[C@H]1C[C@@H]1C[C@@]12CO
InChIInChI=1S/C20H30O2/c1-19-7-6-16-15-5-3-14(22)8-12(15)2-4-17(16)18(19)9-13-10-20(13,19)11-21/h12-13,15-18,21H,2-11H2,1H3/t12?,13-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyJYDYAZCLXILSNY-RKHIRLPOSA-N
MW302.46 g/mol
LogP3.82
Rot. Bonds1

About (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one

(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one (PubChem CID 142146851) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one.

Molecular Properties

Compound Name(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
PubChem CID142146851
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@H]43)[C@H]1C[C@@H]1C[C@@]12CO
InChIInChI=1S/C20H30O2/c1-19-7-6-16-15-5-3-14(22)8-12(15)2-4-17(16)18(19)9-13-10-20(13,19)11-21/h12-13,15-18,21H,2-11H2,1H3/t12?,13-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyJYDYAZCLXILSNY-RKHIRLPOSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentadeuterioethyl)-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71316184
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91743752
CID 164708089
CID 164708089
(5R,8R,10S,13R)-17-(3-methoxypropyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171643150
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one?
The IUPAC name of (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one (CID 142146851) is (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one.
What is the SMILES notation for (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one?
The canonical SMILES for (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one is C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@H]43)[C@H]1C[C@@H]1C[C@@]12CO.
What is the InChIKey of (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one?
The InChIKey is JYDYAZCLXILSNY-RKHIRLPOSA-N. The full InChI is InChI=1S/C20H30O2/c1-19-7-6-16-15-5-3-14(22)8-12(15)2-4-17(16)18(19)9-13-10-20(13,19)11-21/h12-13,15-18,21H,2-11H2,1H3/t12?,13-,15+,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one?
(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one has a molecular weight of 302.46 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one is sourced from PubChem (CID 142146851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).