[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H34O4 — CID 54314275

IUPAC[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C(C)=O)=C(C)C[C@@H]32)C1
InChIInChI=1S/C24H34O4/c1-13-10-19-18-7-6-16-11-17(28-15(3)26)8-9-23(16,4)22(18)20(27)12-24(19,5)21(13)14(2)25/h16-19,22H,6-12H2,1-5H3/t16?,17-,18+,19+,22-,23+,24+/m1/s1
InChIKeySNAYLCYCEXREJX-WWSDEZETSA-N
MW386.53 g/mol
LogP4.66
Rot. Bonds2

About [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 54314275) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID54314275
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C(C)=O)=C(C)C[C@@H]32)C1
InChIInChI=1S/C24H34O4/c1-13-10-19-18-7-6-16-11-17(28-15(3)26)8-9-23(16,4)22(18)20(27)12-24(19,5)21(13)14(2)25/h16-19,22H,6-12H2,1-5H3/t16?,17-,18+,19+,22-,23+,24+/m1/s1
InChIKeySNAYLCYCEXREJX-WWSDEZETSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
(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
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-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 125035090
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-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 99573683
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-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 124897186
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-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 99566860
[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11914871
(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 99571227
[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 94905551

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 54314275) is [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C(C)=O)=C(C)C[C@@H]32)C1.
What is the InChIKey of [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SNAYLCYCEXREJX-WWSDEZETSA-N. The full InChI is InChI=1S/C24H34O4/c1-13-10-19-18-7-6-16-11-17(28-15(3)26)8-9-23(16,4)22(18)20(27)12-24(19,5)21(13)14(2)25/h16-19,22H,6-12H2,1-5H3/t16?,17-,18+,19+,22-,23+,24+/m1/s1.
What are the key properties of [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 54314275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).