(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one

C19H28O2 — CID 101070720

IUPAC(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@H]4CC[C@]35CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H28O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-9-18-10-12(18)4-8-19(15,18)11-20/h12-15,20H,2-11H2,1H3/t12-,13+,14+,15+,17+,18+,19+/m1/s1
InChIKeyPRDUMDXCZMTBIV-DYXPHYEZSA-N
MW288.43 g/mol
LogP3.57
Rot. Bonds1

About (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one

(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one (PubChem CID 101070720) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one.

Molecular Properties

Compound Name(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
PubChem CID101070720
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@H]4CC[C@]35CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H28O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-9-18-10-12(18)4-8-19(15,18)11-20/h12-15,20H,2-11H2,1H3/t12-,13+,14+,15+,17+,18+,19+/m1/s1
InChIKeyPRDUMDXCZMTBIV-DYXPHYEZSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one with MolForge

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Related Compounds

(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70604979
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(5S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 99565001
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(8R,9R,10R,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614946
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
CID 23498436
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
CID 58356492
CID 58356492

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one?
The IUPAC name of (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one (CID 101070720) is (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one.
What is the SMILES notation for (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one?
The canonical SMILES for (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one is C[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@H]4CC[C@]35CO)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one?
The InChIKey is PRDUMDXCZMTBIV-DYXPHYEZSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-7-6-15-13(14(17)2-3-16(17)21)5-9-18-10-12(18)4-8-19(15,18)11-20/h12-15,20H,2-11H2,1H3/t12-,13+,14+,15+,17+,18+,19+/m1/s1.
What are the key properties of (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one?
(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one has a molecular weight of 288.43 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one is sourced from PubChem (CID 101070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).