(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O2 — CID 15679142

IUPAC(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C=C[C@]4(C)O)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H30O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h8,12,14,16-17,23H,5-7,9-11H2,1-4H3/t14-,16+,17+,19+,20+,21+/m1/s1
InChIKeyRMCGGYYMDSYMOK-FNEKEKTMSA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15679142) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15679142
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C=C[C@]4(C)O)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H30O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h8,12,14,16-17,23H,5-7,9-11H2,1-4H3/t14-,16+,17+,19+,20+,21+/m1/s1
InChIKeyRMCGGYYMDSYMOK-FNEKEKTMSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15679142) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C=C[C@]4(C)O)[C@@]2(C)CCC1=O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RMCGGYYMDSYMOK-FNEKEKTMSA-N. The full InChI is InChI=1S/C21H30O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h8,12,14,16-17,23H,5-7,9-11H2,1-4H3/t14-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 314.47 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).