4-[(13S,15S)-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-methylbutanamide

C33H43F2NO4 — CID 66858335

IUPAC4-[(13S,15S)-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-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC
InChIInChI=1S/C33H43F2NO4/c1-32-16-14-26-25-12-10-24(37)19-22(25)9-11-27(26)31(32)23(20-33(32,34)35)6-5-7-30(38)36(2)17-15-21-8-13-28(39-3)29(18-21)40-4/h8,10,12-13,18-19,23,26-27,31,37H,5-7,9,11,14-17,20H2,1-4H3/t23?,26?,27?,31?,32-/m0/s1
InChIKeySYBZFCYLFJXHPJ-ARFOKUDYSA-N
MW555.71 g/mol
LogP7.00
Rot. Bonds9

About 4-[(13S,15S)-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-methylbutanamide

4-[(13S,15S)-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-methylbutanamide (PubChem CID 66858335) has the molecular formula C33H43F2NO4 and a molecular weight of 555.71 g/mol. Its IUPAC name is 4-[(13S,15S)-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-methylbutanamide.

Molecular Properties

Compound Name4-[(13S,15S)-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-methylbutanamide
PubChem CID66858335
Molecular FormulaC33H43F2NO4
Molecular Weight555.71 g/mol
Exact Mass555.32
IUPAC Name4-[(13S,15S)-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-methylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC
InChIInChI=1S/C33H43F2NO4/c1-32-16-14-26-25-12-10-24(37)19-22(25)9-11-27(26)31(32)23(20-33(32,34)35)6-5-7-30(38)36(2)17-15-21-8-13-28(39-3)29(18-21)40-4/h8,10,12-13,18-19,23,26-27,31,37H,5-7,9,11,14-17,20H2,1-4H3/t23?,26?,27?,31?,32-/m0/s1
InChIKeySYBZFCYLFJXHPJ-ARFOKUDYSA-N
XLogP7.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(13S,15S)-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-methylbutanamide with MolForge

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Related Compounds

4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide
CID 15948914
5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
CID 143335696
N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
CID 10392116
[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68807006
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]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 15950193
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806210
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
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231188
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
N-butyl-N-methylundecanamide;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142302247
4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
CID 58115421

Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15S)-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-methylbutanamide?
The IUPAC name of 4-[(13S,15S)-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-methylbutanamide (CID 66858335) is 4-[(13S,15S)-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-methylbutanamide.
What is the SMILES notation for 4-[(13S,15S)-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-methylbutanamide?
The canonical SMILES for 4-[(13S,15S)-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-methylbutanamide is COc1ccc(CCN(C)C(=O)CCCC2CC(F)(F)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)cc1OC.
What is the InChIKey of 4-[(13S,15S)-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-methylbutanamide?
The InChIKey is SYBZFCYLFJXHPJ-ARFOKUDYSA-N. The full InChI is InChI=1S/C33H43F2NO4/c1-32-16-14-26-25-12-10-24(37)19-22(25)9-11-27(26)31(32)23(20-33(32,34)35)6-5-7-30(38)36(2)17-15-21-8-13-28(39-3)29(18-21)40-4/h8,10,12-13,18-19,23,26-27,31,37H,5-7,9,11,14-17,20H2,1-4H3/t23?,26?,27?,31?,32-/m0/s1.
What are the key properties of 4-[(13S,15S)-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-methylbutanamide?
4-[(13S,15S)-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-methylbutanamide has a molecular weight of 555.71 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,15S)-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-methylbutanamide is sourced from PubChem (CID 66858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).