(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H32O4 — CID 56634248

IUPAC(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C27H32O4/c1-24-13-10-19(28)16-18(24)8-9-21-22(24)11-14-25(2)23(21)12-15-26(25,29)27(17-30-27)31-20-6-4-3-5-7-20/h3-7,10,13,16,21-23,29H,8-9,11-12,14-15,17H2,1-2H3/t21-,22+,23+,24+,25+,26?,27?/m1/s1
InChIKeyMATAZYYHCHVTKP-DEIPPDSNSA-N
MW420.55 g/mol
LogP4.83
Rot. Bonds3

About (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 56634248) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID56634248
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C27H32O4/c1-24-13-10-19(28)16-18(24)8-9-21-22(24)11-14-25(2)23(21)12-15-26(25,29)27(17-30-27)31-20-6-4-3-5-7-20/h3-7,10,13,16,21-23,29H,8-9,11-12,14-15,17H2,1-2H3/t21-,22+,23+,24+,25+,26?,27?/m1/s1
InChIKeyMATAZYYHCHVTKP-DEIPPDSNSA-N
XLogP4.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
(8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 88682489
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354
(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
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56605787
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 56634248) is (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C1(Oc2ccccc2)CO1.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MATAZYYHCHVTKP-DEIPPDSNSA-N. The full InChI is InChI=1S/C27H32O4/c1-24-13-10-19(28)16-18(24)8-9-21-22(24)11-14-25(2)23(21)12-15-26(25,29)27(17-30-27)31-20-6-4-3-5-7-20/h3-7,10,13,16,21-23,29H,8-9,11-12,14-15,17H2,1-2H3/t21-,22+,23+,24+,25+,26?,27?/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.55 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56634248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).