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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide

C32H41F2NO4 — CID 67432193

IUPAC3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccc(CCN(C)C(=O)CCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC
InChIInChI=1S/C32H41F2NO4/c1-31-15-13-25-24-10-8-23(36)18-21(24)6-9-26(25)30(31)22(19-32(31,33)34)7-12-29(37)35(2)16-14-20-5-11-27(38-3)28(17-20)39-4/h5,8,10-11,17-18,22,25-26,30,36H,6-7,9,12-16,19H2,1-4H3/t22?,25?,26?,30?,31-/m0/s1
InChIKeyRLQOVVZYMQGWPM-RNHCRBPSSA-N
MW541.68 g/mol
LogP6.61
Rot. Bonds8

About 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide (PubChem CID 67432193) has the molecular formula C32H41F2NO4 and a molecular weight of 541.68 g/mol. Its IUPAC name is 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
PubChem CID67432193
Molecular FormulaC32H41F2NO4
Molecular Weight541.68 g/mol
Exact Mass541.30
IUPAC Name3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccc(CCN(C)C(=O)CCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC
InChIInChI=1S/C32H41F2NO4/c1-31-15-13-25-24-10-8-23(36)18-21(24)6-9-26(25)30(31)22(19-32(31,33)34)7-12-29(37)35(2)16-14-20-5-11-27(38-3)28(17-20)39-4/h5,8,10-11,17-18,22,25-26,30,36H,6-7,9,12-16,19H2,1-4H3/t22?,25?,26?,30?,31-/m0/s1
InChIKeyRLQOVVZYMQGWPM-RNHCRBPSSA-N
XLogP6.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide?
The IUPAC name of 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide (CID 67432193) is 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide.
What is the SMILES notation for 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide?
The canonical SMILES for 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide is COc1ccc(CCN(C)C(=O)CCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC.
What is the InChIKey of 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide?
The InChIKey is RLQOVVZYMQGWPM-RNHCRBPSSA-N. The full InChI is InChI=1S/C32H41F2NO4/c1-31-15-13-25-24-10-8-23(36)18-21(24)6-9-26(25)30(31)22(19-32(31,33)34)7-12-29(37)35(2)16-14-20-5-11-27(38-3)28(17-20)39-4/h5,8,10-11,17-18,22,25-26,30,36H,6-7,9,12-16,19H2,1-4H3/t22?,25?,26?,30?,31-/m0/s1.
What are the key properties of 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide?
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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide has a molecular weight of 541.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 67432193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).