(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one

C28H34O4 — CID 70400969

IUPAC(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
SMILESC=C(Oc1ccccc1)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H34O4/c1-16-14-22-20-11-10-18-15-23(29)25(30)26(31)28(18,4)21(20)12-13-27(22,3)24(16)17(2)32-19-8-6-5-7-9-19/h5-9,15-16,20-22,24,29-30H,2,10-14H2,1,3-4H3/t16-,20-,21+,22+,24-,27+,28+/m1/s1
InChIKeyDXRMGESJTQVVRQ-IZUXMBIGSA-N
MW434.58 g/mol
LogP6.52
Rot. Bonds3

About (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one

(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one (PubChem CID 70400969) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
PubChem CID70400969
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
SMILESC=C(Oc1ccccc1)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H34O4/c1-16-14-22-20-11-10-18-15-23(29)25(30)26(31)28(18,4)21(20)12-13-27(22,3)24(16)17(2)32-19-8-6-5-7-9-19/h5-9,15-16,20-22,24,29-30H,2,10-14H2,1,3-4H3/t16-,20-,21+,22+,24-,27+,28+/m1/s1
InChIKeyDXRMGESJTQVVRQ-IZUXMBIGSA-N
XLogP6.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.52
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,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 70467836
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 123293149
4-[(8S,9S,10R,13S,14S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 70365046
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70558401
[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203
phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 71502706

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one (CID 70400969) is (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one is C=C(Oc1ccccc1)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(O)=C(O)C(=O)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one?
The InChIKey is DXRMGESJTQVVRQ-IZUXMBIGSA-N. The full InChI is InChI=1S/C28H34O4/c1-16-14-22-20-11-10-18-15-23(29)25(30)26(31)28(18,4)21(20)12-13-27(22,3)24(16)17(2)32-19-8-6-5-7-9-19/h5-9,15-16,20-22,24,29-30H,2,10-14H2,1,3-4H3/t16-,20-,21+,22+,24-,27+,28+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one?
(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one has a molecular weight of 434.58 g/mol, XLogP of 6.52, 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,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 70400969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).