(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

C19H28O2 — CID 125028098

IUPAC(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
SMILESC[C@@]12CC[C@H]3C[C@@]31[C@@H](O)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-7-6-14-12(13(17)3-4-15(17)20)9-16(21)19-10-11(19)5-8-18(14,19)2/h11-14,16,21H,3-10H2,1-2H3/t11-,12+,13-,14+,16-,17-,18-,19-/m0/s1
InChIKeyNIDVKCKYZAQGOI-JWMKWPOPSA-N
MW288.43 g/mol
LogP3.57
Rot. Bonds

About (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

(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 (PubChem CID 125028098) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125028098
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(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
SMILESC[C@@]12CC[C@H]3C[C@@]31[C@@H](O)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2/c1-17-7-6-14-12(13(17)3-4-15(17)20)9-16(21)19-10-11(19)5-8-18(14,19)2/h11-14,16,21H,3-10H2,1-2H3/t11-,12+,13-,14+,16-,17-,18-,19-/m0/s1
InChIKeyNIDVKCKYZAQGOI-JWMKWPOPSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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 (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 with MolForge

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Related Compounds

(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
(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
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 125036111
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
(5R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23426677
(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol
CID 102270589
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 22801507
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
(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
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@H]3C[C@@]31[C@@H](O)C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NIDVKCKYZAQGOI-JWMKWPOPSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-7-6-14-12(13(17)3-4-15(17)20)9-16(21)19-10-11(19)5-8-18(14,19)2/h11-14,16,21H,3-10H2,1-2H3/t11-,12+,13-,14+,16-,17-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 288.43 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125028098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).