[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

C21H26O3 — CID 6954976

IUPAC[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2c1[C@@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@H]1CC2
InChIInChI=1S/C21H26O3/c1-12-4-8-18(24-13(2)22)20-14(12)5-6-15-16(20)10-11-21(3)17(15)7-9-19(21)23/h4,8,15-17H,5-7,9-11H2,1-3H3/t15-,16+,17-,21-/m0/s1
InChIKeyRNKRHMVSDHMQGT-DLRJPAPCSA-N
MW326.44 g/mol
LogP4.35
Rot. Bonds1

About [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 6954976) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID6954976
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2c1[C@@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@H]1CC2
InChIInChI=1S/C21H26O3/c1-12-4-8-18(24-13(2)22)20-14(12)5-6-15-16(20)10-11-21(3)17(15)7-9-19(21)23/h4,8,15-17H,5-7,9-11H2,1-3H3/t15-,16+,17-,21-/m0/s1
InChIKeyRNKRHMVSDHMQGT-DLRJPAPCSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067
3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 57375695
(8R,9S,13S,14S)-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22296484
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154246822
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (CID 6954976) is [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is CC(=O)Oc1ccc(C)c2c1[C@@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@H]1CC2.
What is the InChIKey of [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is RNKRHMVSDHMQGT-DLRJPAPCSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-4-8-18(24-13(2)22)20-14(12)5-6-15-16(20)10-11-21(3)17(15)7-9-19(21)23/h4,8,15-17H,5-7,9-11H2,1-3H3/t15-,16+,17-,21-/m0/s1.
What are the key properties of [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?
[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 326.44 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 6954976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).