[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C24H34O5 — CID 22800270

IUPAC[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H34O5/c1-13(28-14(2)25)21-7-8-22-19-12-23(27)20-11-16(29-15(3)26)5-6-17(20)18(19)9-10-24(21,22)4/h13,16,18-19,21-22H,5-12H2,1-4H3/t13-,16-,18+,19+,21+,22-,24+/m0/s1
InChIKeyOKFFIQZDTJGBED-DAQLKRBHSA-N
MW402.53 g/mol
LogP4.38
Rot. Bonds3

About [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22800270) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22800270
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H34O5/c1-13(28-14(2)25)21-7-8-22-19-12-23(27)20-11-16(29-15(3)26)5-6-17(20)18(19)9-10-24(21,22)4/h13,16,18-19,21-22H,5-12H2,1-4H3/t13-,16-,18+,19+,21+,22-,24+/m0/s1
InChIKeyOKFFIQZDTJGBED-DAQLKRBHSA-N
XLogP4.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[17-(1-acetyloxyethyl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 632181
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
[(3S,3aS,5aS,5bR,8S,9aS,10Z,10aR,10bS)-3-[(1R)-1-acetyloxyethyl]-10-hydroxyimino-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 101442386
[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573437
[(3R,5S,8R,9S,10S,11S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032236
[(1S,4R)-4-[(1S,3aS,4S,5S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-(iodomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-(formyloxymethyl)-3-oxocyclohexyl] acetate
CID 10897129
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 67464302
[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029932
[(1S)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 11877506

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 22800270) is [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CCC2=C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OKFFIQZDTJGBED-DAQLKRBHSA-N. The full InChI is InChI=1S/C24H34O5/c1-13(28-14(2)25)21-7-8-22-19-12-23(27)20-11-16(29-15(3)26)5-6-17(20)18(19)9-10-24(21,22)4/h13,16,18-19,21-22H,5-12H2,1-4H3/t13-,16-,18+,19+,21+,22-,24+/m0/s1.
What are the key properties of [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).