methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C25H36O8 — CID 3512487

IUPACmethyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)C1CC(OC(C)=O)C2(O)C3CCC4CC(OC(C)=O)CCC4(C)C3C(=O)CC12C
InChIInChI=1S/C25H36O8/c1-13(26)32-16-8-9-23(3)15(10-16)6-7-17-21(23)19(28)12-24(4)18(22(29)31-5)11-20(25(17,24)30)33-14(2)27/h15-18,20-21,30H,6-12H2,1-5H3
InChIKeyISPHXQUMAWDLMY-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.59
Rot. Bonds3

About methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 3512487) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID3512487
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Namemethyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)C1CC(OC(C)=O)C2(O)C3CCC4CC(OC(C)=O)CCC4(C)C3C(=O)CC12C
InChIInChI=1S/C25H36O8/c1-13(26)32-16-8-9-23(3)15(10-16)6-7-17-21(23)19(28)12-24(4)18(22(29)31-5)11-20(25(17,24)30)33-14(2)27/h15-18,20-21,30H,6-12H2,1-5H3
InChIKeyISPHXQUMAWDLMY-UHFFFAOYSA-N
XLogP2.59
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

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,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,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
[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[(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,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
[(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
[(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
[(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
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-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 86733144
methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
CID 125032262

Frequently Asked Questions

What is the IUPAC name of methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 3512487) is methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)C1CC(OC(C)=O)C2(O)C3CCC4CC(OC(C)=O)CCC4(C)C3C(=O)CC12C.
What is the InChIKey of methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is ISPHXQUMAWDLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-13(26)32-16-8-9-23(3)15(10-16)6-7-17-21(23)19(28)12-24(4)18(22(29)31-5)11-20(25(17,24)30)33-14(2)27/h15-18,20-21,30H,6-12H2,1-5H3.
What are the key properties of methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 3512487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).