2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate

C23H30O5 — CID 154143087

IUPAC2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H30O5/c1-13(24)28-9-7-17-19(26)11-18-16-5-4-14-10-15(25)6-8-22(14,2)21(16)20(27)12-23(17,18)3/h7,10,16,18-19,21,26H,4-6,8-9,11-12H2,1-3H3/t16-,18-,19?,21+,22-,23+/m0/s1
InChIKeyDUQCAKBBUVESMO-JYOVTCOOSA-N
MW386.49 g/mol
LogP3.16
Rot. Bonds2

About 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate

2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate (PubChem CID 154143087) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate
PubChem CID154143087
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H30O5/c1-13(24)28-9-7-17-19(26)11-18-16-5-4-14-10-15(25)6-8-22(14,2)21(16)20(27)12-23(17,18)3/h7,10,16,18-19,21,26H,4-6,8-9,11-12H2,1-3H3/t16-,18-,19?,21+,22-,23+/m0/s1
InChIKeyDUQCAKBBUVESMO-JYOVTCOOSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate with MolForge

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Related Compounds

2-[(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154169214
(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154128871
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154126392
(1S,2S,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-9,14-dione
CID 57349425
(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 134922449
[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 90455059
17-acetyl-12-hydroxy-10-methyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123475004
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate?
The IUPAC name of 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate (CID 154143087) is 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate is CC(=O)OCC=C1C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate?
The InChIKey is DUQCAKBBUVESMO-JYOVTCOOSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(24)28-9-7-17-19(26)11-18-16-5-4-14-10-15(25)6-8-22(14,2)21(16)20(27)12-23(17,18)3/h7,10,16,18-19,21,26H,4-6,8-9,11-12H2,1-3H3/t16-,18-,19?,21+,22-,23+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate?
2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate has a molecular weight of 386.49 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S)-16-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl acetate is sourced from PubChem (CID 154143087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).