N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

C56H70F4N2O6 — CID 87696362

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (PubChem CID 87696362) has the molecular formula C56H70F4N2O6 and a molecular weight of 943.18 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
• PubChem CID: 87696362
• Molecular Formula: C56H70F4N2O6
• Molecular Weight: 943.18 g/mol
• Exact Mass: 942.52
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCC(=O)NC1CCCCC1)CC2(F)F.C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCC(=O)NCc1ccc3c(c1)OCO3)CC2(F)F
• InChI: InChI=1S/C29H33F2NO4.C27H37F2NO2/c1-28-11-10-22-21-7-5-20(33)13-18(21)3-6-23(22)27(28)19(14-29(28,30)31)4-9-26(34)32-15-17-2-8-24-25(12-17)36-16-35-24;1-26-14-13-22-21-11-9-20(31)15-17(21)7-10-23(22)25(26)18(16-27(26,28)29)8-12-24(32)30-19-5-3-2-4-6-19/h2,5,7-8,12-13,19,22-23,27,33H,3-4,6,9-11,14-16H2,1H3,(H,32,34);9,11,15,18-19,22-23,25,31H,2-8,10,12-14,16H2,1H3,(H,30,32)/t19?,22?,23?,27?,28-;18?,22?,23?,25?,26-/m00/s1
• InChIKey: FPKRPPIKRCXUMF-JPPHOYKJSA-N
• XLogP: 12.27
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (CID 87696362) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCC(=O)NC1CCCCC1)CC2(F)F.C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCC(=O)NCc1ccc3c(c1)OCO3)CC2(F)F.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?

The InChIKey is FPKRPPIKRCXUMF-JPPHOYKJSA-N. The full InChI is InChI=1S/C29H33F2NO4.C27H37F2NO2/c1-28-11-10-22-21-7-5-20(33)13-18(21)3-6-23(22)27(28)19(14-29(28,30)31)4-9-26(34)32-15-17-2-8-24-25(12-17)36-16-35-24;1-26-14-13-22-21-11-9-20(31)15-17(21)7-10-23(22)25(26)18(16-27(26,28)29)8-12-24(32)30-19-5-3-2-4-6-19/h2,5,7-8,12-13,19,22-23,27,33H,3-4,6,9-11,14-16H2,1H3,(H,32,34);9,11,15,18-19,22-23,25,31H,2-8,10,12-14,16H2,1H3,(H,30,32)/t19?,22?,23?,27?,28-;18?,22?,23?,25?,26-/m00/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide has a molecular weight of 943.18 g/mol, XLogP of 12.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is sourced from PubChem (CID 87696362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).