(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C28H34O4 — CID 70400970

IUPAC(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC=C(Oc1ccccc1)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H34O4/c1-17-14-23-22-11-10-19-15-20(29)12-13-26(19,3)25(22)24(30)16-27(23,4)28(17,31)18(2)32-21-8-6-5-7-9-21/h5-9,12-13,15,17,22-25,30-31H,2,10-11,14,16H2,1,3-4H3/t17?,22-,23-,24?,25+,26-,27-,28-/m0/s1
InChIKeyUDYIUDRAXHGDIH-INSHGKKDSA-N
MW434.58 g/mol
LogP4.83
Rot. Bonds3

About (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70400970) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70400970
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC=C(Oc1ccccc1)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H34O4/c1-17-14-23-22-11-10-19-15-20(29)12-13-26(19,3)25(22)24(30)16-27(23,4)28(17,31)18(2)32-21-8-6-5-7-9-21/h5-9,12-13,15,17,22-25,30-31H,2,10-11,14,16H2,1,3-4H3/t17?,22-,23-,24?,25+,26-,27-,28-/m0/s1
InChIKeyUDYIUDRAXHGDIH-INSHGKKDSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 18604503
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57396603
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57398379
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-(2-methylprop-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22791781

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70400970) is (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C=C(Oc1ccccc1)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UDYIUDRAXHGDIH-INSHGKKDSA-N. The full InChI is InChI=1S/C28H34O4/c1-17-14-23-22-11-10-19-15-20(29)12-13-26(19,3)25(22)24(30)16-27(23,4)28(17,31)18(2)32-21-8-6-5-7-9-21/h5-9,12-13,15,17,22-25,30-31H,2,10-11,14,16H2,1,3-4H3/t17?,22-,23-,24?,25+,26-,27-,28-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 434.58 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70400970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).