[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate

C25H33NO3 — CID 67645340

IUPAC[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@]1(CC#N)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C25H33NO3/c1-16(2)14-23(28)29-25(12-13-26)11-9-22-21-6-4-17-15-18(27)5-7-19(17)20(21)8-10-24(22,25)3/h15-16,21-22H,4-12,14H2,1-3H3/t21?,22?,24-,25+/m0/s1
InChIKeyHWYDLSPUAPPIGR-UIIQDGRDSA-N
MW395.54 g/mol
LogP5.43
Rot. Bonds4

About [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate

[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate (PubChem CID 67645340) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
PubChem CID67645340
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@]1(CC#N)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C25H33NO3/c1-16(2)14-23(28)29-25(12-13-26)11-9-22-21-6-4-17-15-18(27)5-7-19(17)20(21)8-10-24(22,25)3/h15-16,21-22H,4-12,14H2,1-3H3/t21?,22?,24-,25+/m0/s1
InChIKeyHWYDLSPUAPPIGR-UIIQDGRDSA-N
XLogP5.43
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451
(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
CID 163932142
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792380
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile
CID 154146948
(8S,13S,14S,17R)-13-methyl-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54410469
(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 166649080
2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 177277198

Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate?
The IUPAC name of [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate (CID 67645340) is [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate.
What is the SMILES notation for [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate?
The canonical SMILES for [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@]1(CC#N)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C.
What is the InChIKey of [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate?
The InChIKey is HWYDLSPUAPPIGR-UIIQDGRDSA-N. The full InChI is InChI=1S/C25H33NO3/c1-16(2)14-23(28)29-25(12-13-26)11-9-22-21-6-4-17-15-18(27)5-7-19(17)20(21)8-10-24(22,25)3/h15-16,21-22H,4-12,14H2,1-3H3/t21?,22?,24-,25+/m0/s1.
What are the key properties of [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate?
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate has a molecular weight of 395.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-methylbutanoate is sourced from PubChem (CID 67645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).