3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one

C26H35F2NO2 — CID 15949939

IUPAC3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)N1CCCCC1)CC2(F)F
InChIInChI=1S/C26H35F2NO2/c1-25-12-11-21-20-9-7-19(30)15-17(20)5-8-22(21)24(25)18(16-26(25,27)28)6-10-23(31)29-13-3-2-4-14-29/h7,9,15,18,21-22,24,30H,2-6,8,10-14,16H2,1H3/t18-,21-,22-,24+,25+/m1/s1
InChIKeyNQLPPSVANQFHOE-NMDBPEETSA-N
MW431.57 g/mol
LogP5.90
Rot. Bonds3

About 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one

3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 15949939) has the molecular formula C26H35F2NO2 and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID15949939
Molecular FormulaC26H35F2NO2
Molecular Weight431.57 g/mol
Exact Mass431.26
IUPAC Name3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)N1CCCCC1)CC2(F)F
InChIInChI=1S/C26H35F2NO2/c1-25-12-11-21-20-9-7-19(30)15-17(20)5-8-22(21)24(25)18(16-26(25,27)28)6-10-23(31)29-13-3-2-4-14-29/h7,9,15,18,21-22,24,30H,2-6,8,10-14,16H2,1H3/t18-,21-,22-,24+,25+/m1/s1
InChIKeyNQLPPSVANQFHOE-NMDBPEETSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one (CID 15949939) is 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)N1CCCCC1)CC2(F)F.
What is the InChIKey of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is NQLPPSVANQFHOE-NMDBPEETSA-N. The full InChI is InChI=1S/C26H35F2NO2/c1-25-12-11-21-20-9-7-19(30)15-17(20)5-8-22(21)24(25)18(16-26(25,27)28)6-10-23(31)29-13-3-2-4-14-29/h7,9,15,18,21-22,24,30H,2-6,8,10-14,16H2,1H3/t18-,21-,22-,24+,25+/m1/s1.
What are the key properties of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one?
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 431.57 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 15949939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).