[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C20H26O3 — CID 57009121

IUPAC[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C3=CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h5,16,18-19H,3-4,6-11H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyMANOURJMQMRXHI-GTAWCEEGSA-N
MW314.43 g/mol
LogP4.12
Rot. Bonds1

About [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57009121) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID57009121
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C3=CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h5,16,18-19H,3-4,6-11H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyMANOURJMQMRXHI-GTAWCEEGSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521
(15-methoxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-10,12-dien-6-yl) acetate
CID 626978
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
CID 70624213
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(4S,5S)-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427310
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420

Frequently Asked Questions

What is the IUPAC name of [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 57009121) is [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2C3=CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C.
What is the InChIKey of [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is MANOURJMQMRXHI-GTAWCEEGSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h5,16,18-19H,3-4,6-11H2,1-2H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 314.43 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S,14S,17S)-13-methyl-3-oxo-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).