(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one

C20H26O3 — CID 66708476

IUPAC(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one
SMILESCOC1C(=O)C[C@H]2[C@@H]3CCC4C=C(O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6-8,10,12,14,16,18,21H,4-5,9,11H2,1-3H3/t12?,14-,16+,18?,19+,20+/m1/s1
InChIKeyKTYVFVBOWQFNKO-HCKUWMIVSA-N
MW314.43 g/mol
LogP3.97
Rot. Bonds1

About (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one

(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one (PubChem CID 66708476) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one
PubChem CID66708476
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one
SMILESCOC1C(=O)C[C@H]2[C@@H]3CCC4C=C(O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6-8,10,12,14,16,18,21H,4-5,9,11H2,1-3H3/t12?,14-,16+,18?,19+,20+/m1/s1
InChIKeyKTYVFVBOWQFNKO-HCKUWMIVSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

(5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 66708720
(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 118349718
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
(5R,8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66708454
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate
CID 66708134
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one (CID 66708476) is (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one is COC1C(=O)C[C@H]2[C@@H]3CCC4C=C(O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is KTYVFVBOWQFNKO-HCKUWMIVSA-N. The full InChI is InChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h6-8,10,12,14,16,18,21H,4-5,9,11H2,1-3H3/t12?,14-,16+,18?,19+,20+/m1/s1.
What are the key properties of (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one?
(8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 314.43 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S)-3-hydroxy-17-methoxy-10,13-dimethyl-5,6,7,8,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 66708476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).