(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

C23H32O4 — CID 4521655

IUPAC(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)C(=O)CC32)C1
InChIInChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3
InChIKeyMPXJSJVWSXWSNI-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.27
Rot. Bonds2

About (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 4521655) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID4521655
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)C(=O)CC32)C1
InChIInChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3
InChIKeyMPXJSJVWSXWSNI-UHFFFAOYSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Related Compounds

(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
4-[[(3S,5S,8S,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 11874145

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 4521655) is (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)C(=O)CC32)C1.
What is the InChIKey of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is MPXJSJVWSXWSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3.
What are the key properties of (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 372.51 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 4521655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).