3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate

C25H38O4 — CID 70538655

IUPAC3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate
SMILESCCC(=O)OCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-4-23(28)29-13-5-6-16-8-10-19-18-9-7-17-14-21(26)22(27)15-25(17,3)20(18)11-12-24(16,19)2/h15-20,27H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,24-,25+/m1/s1
InChIKeyRIQFENWIXSYQGM-RWMUPHSVSA-N
MW402.58 g/mol
LogP5.61
Rot. Bonds5

About 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate

3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate (PubChem CID 70538655) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate.

Molecular Properties

Compound Name3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate
PubChem CID70538655
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate
SMILESCCC(=O)OCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-4-23(28)29-13-5-6-16-8-10-19-18-9-7-17-14-21(26)22(27)15-25(17,3)20(18)11-12-24(16,19)2/h15-20,27H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,24-,25+/m1/s1
InChIKeyRIQFENWIXSYQGM-RWMUPHSVSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 135302442
ethyl 4-[(5R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 138458292
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132
ethane;methane;methyl 4-[(5R,8S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 145177732
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
CID 15011390
methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 154957796
17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 123764323
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 126641247
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate?
The IUPAC name of 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate (CID 70538655) is 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate.
What is the SMILES notation for 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate?
The canonical SMILES for 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate is CCC(=O)OCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate?
The InChIKey is RIQFENWIXSYQGM-RWMUPHSVSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-23(28)29-13-5-6-16-8-10-19-18-9-7-17-14-21(26)22(27)15-25(17,3)20(18)11-12-24(16,19)2/h15-20,27H,4-14H2,1-3H3/t16-,17+,18+,19+,20+,24-,25+/m1/s1.
What are the key properties of 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate?
3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate has a molecular weight of 402.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate is sourced from PubChem (CID 70538655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).