(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C19H24O4 — CID 21126249

IUPAC(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC(O)[C@@H]1[C@@H]2CC(O)[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h5-7,12-14,16-17,21,23H,3-4,8-9H2,1-2H3/t12-,13-,14?,16?,17-,18-,19-/m0/s1
InChIKeyBWQVWSWLOMBYLM-MSSMPVDGSA-N
MW316.40 g/mol
LogP1.80
Rot. Bonds

About (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 21126249) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID21126249
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC(O)[C@@H]1[C@@H]2CC(O)[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h5-7,12-14,16-17,21,23H,3-4,8-9H2,1-2H3/t12-,13-,14?,16?,17-,18-,19-/m0/s1
InChIKeyBWQVWSWLOMBYLM-MSSMPVDGSA-N
XLogP1.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764
(8R,9S,10R,12R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 21122715
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
7,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 22559980
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 15485230
(8R,9S,10R,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57320392
(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 91367947
(8R,9S,10R,13S,14S)-17,17-difluoro-16-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162047823
(8R,9S,10R,13S,14S)-12-fluoro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 139675776
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 21126249) is (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1CC(O)[C@@H]1[C@@H]2CC(O)[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is BWQVWSWLOMBYLM-MSSMPVDGSA-N. The full InChI is InChI=1S/C19H24O4/c1-18-6-5-11(20)7-10(18)8-14(21)17-12-3-4-15(22)19(12,2)16(23)9-13(17)18/h5-7,12-14,16-17,21,23H,3-4,8-9H2,1-2H3/t12-,13-,14?,16?,17-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 316.40 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 21126249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).