(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C27H30O3 — CID 57226389

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H30O3/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-30-20-6-4-3-5-7-20/h3-7,11-12,14,16,21-23H,8-10,13,15,17H2,1-2H3/t21-,22-,23-,26-,27-/m0/s1
InChIKeyPQMMYDIVEDESGO-SAHMVTQPSA-N
MW402.53 g/mol
LogP5.48
Rot. Bonds4

About (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57226389) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57226389
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H30O3/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-30-20-6-4-3-5-7-20/h3-7,11-12,14,16,21-23H,8-10,13,15,17H2,1-2H3/t21-,22-,23-,26-,27-/m0/s1
InChIKeyPQMMYDIVEDESGO-SAHMVTQPSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(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
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylmethoxyacetyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18600039
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
[2-[(8R,9R,10R,11S,13S,14R)-11-acetyloxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900443
10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830247
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate
CID 11069835
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57045906
(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
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
CID 143830162
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 56980271
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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (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) is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)COc3ccccc3)=CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PQMMYDIVEDESGO-SAHMVTQPSA-N. The full InChI is InChI=1S/C27H30O3/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-30-20-6-4-3-5-7-20/h3-7,11-12,14,16,21-23H,8-10,13,15,17H2,1-2H3/t21-,22-,23-,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 402.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57226389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).