[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

C23H26O5 — CID 71749276

IUPAC[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
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H26O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,21H,4-6,11-12H2,1-3H3/t16-,17-,21+,22-,23-/m0/s1
InChIKeyOZYMSQQCILMWFF-YTQSOXLISA-N
MW382.46 g/mol
LogP3.14
Rot. Bonds3

About [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

[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 (PubChem CID 71749276) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71749276
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[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
SMILESCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H26O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,21H,4-6,11-12H2,1-3H3/t16-,17-,21+,22-,23-/m0/s1
InChIKeyOZYMSQQCILMWFF-YTQSOXLISA-N
XLogP3.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[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
[(8S,9S,10R,11S,13S,14S)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 67906065
[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 57128322
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70422020
(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
[2-[(1S,2R,11S,12S,16S)-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,14-dien-15-yl]-2-oxoethyl] acetate
CID 88652453
methyl (8R,9S,10S,11R,13S,14S)-17-(2-acetyloxyacetyl)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-11-carboxylate
CID 162860698
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945
[2-[(8S,9S,10R,11R,13S,14S)-11-hydroxy-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 154220185
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10-methyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
CID 18594003
(8S,9S,10R,13S,14S,17S)-17-[2-(methoxymethoxy)acetyl]-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 151578808
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of [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?
The InChIKey is OZYMSQQCILMWFF-YTQSOXLISA-N. The full InChI is InChI=1S/C23H26O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,21H,4-6,11-12H2,1-3H3/t16-,17-,21+,22-,23-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 382.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71749276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).