(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione

C18H20O3 — CID 22295748

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,17,19H,4-7,9H2,1H3/t13-,14+,17-,18+/m1/s1
InChIKeyQYRASKQOZQGHDA-NONVJHHQSA-N
MW284.35 g/mol
LogP3.00
Rot. Bonds

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione

(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione (PubChem CID 22295748) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
PubChem CID22295748
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,17,19H,4-7,9H2,1H3/t13-,14+,17-,18+/m1/s1
InChIKeyQYRASKQOZQGHDA-NONVJHHQSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione with MolForge

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Related Compounds

13-methyl-3-trimethylsilyloxy-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 632074
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane;(13S,17E)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172965022
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione (CID 22295748) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione is C[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is QYRASKQOZQGHDA-NONVJHHQSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,17,19H,4-7,9H2,1H3/t13-,14+,17-,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 284.35 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 22295748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).