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

C24H31NO3 — CID 67643845

IUPAC[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@@]1(CC#N)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C24H31NO3/c1-3-4-22(27)28-24(13-14-25)12-10-21-20-7-5-16-15-17(26)6-8-18(16)19(20)9-11-23(21,24)2/h15,20-21H,3-13H2,1-2H3/t20?,21?,23-,24+/m0/s1
InChIKeyHZINSMRBLKSXNZ-BRLSKQCNSA-N
MW381.52 g/mol
LogP5.19
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] butanoate

[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 67643845) has the molecular formula C24H31NO3 and a molecular weight of 381.52 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] butanoate.

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] butanoate
PubChem CID67643845
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
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] butanoate
SMILESCCCC(=O)O[C@@]1(CC#N)CCC2C3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C24H31NO3/c1-3-4-22(27)28-24(13-14-25)12-10-21-20-7-5-16-15-17(26)6-8-18(16)19(20)9-11-23(21,24)2/h15,20-21H,3-13H2,1-2H3/t20?,21?,23-,24+/m0/s1
InChIKeyHZINSMRBLKSXNZ-BRLSKQCNSA-N
XLogP5.19
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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] 3-methylbutanoate
CID 67645340
(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
(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59976978
(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
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] butanoate?
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] butanoate (CID 67643845) is [(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.
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] butanoate?
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] butanoate is CCCC(=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] butanoate?
The InChIKey is HZINSMRBLKSXNZ-BRLSKQCNSA-N. The full InChI is InChI=1S/C24H31NO3/c1-3-4-22(27)28-24(13-14-25)12-10-21-20-7-5-16-15-17(26)6-8-18(16)19(20)9-11-23(21,24)2/h15,20-21H,3-13H2,1-2H3/t20?,21?,23-,24+/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] butanoate?
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 381.52 g/mol, XLogP of 5.19, 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] butanoate is sourced from PubChem (CID 67643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).