N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C38H46F3NO6 — CID 6724972

IUPACN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1OC
InChIInChI=1S/C38H46F3NO6/c1-35-16-13-27(43)21-26(35)8-11-29-30(35)14-17-36(2)31(29)15-18-37(36,45)23-42(22-24-5-9-28(10-6-24)48-38(39,40)41)34(44)20-25-7-12-32(46-3)33(19-25)47-4/h5-12,19,27,30-31,43,45H,13-18,20-23H2,1-4H3/t27-,30-,31-,35-,36-,37+/m0/s1
InChIKeySVXUPYPTYOHVSI-NYPUIMOPSA-N
MW669.78 g/mol
LogP7.15
Rot. Bonds9

About N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 6724972) has the molecular formula C38H46F3NO6 and a molecular weight of 669.78 g/mol. Its IUPAC name is N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID6724972
Molecular FormulaC38H46F3NO6
Molecular Weight669.78 g/mol
Exact Mass669.33
IUPAC NameN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1OC
InChIInChI=1S/C38H46F3NO6/c1-35-16-13-27(43)21-26(35)8-11-29-30(35)14-17-36(2)31(29)15-18-37(36,45)23-42(22-24-5-9-28(10-6-24)48-38(39,40)41)34(44)20-25-7-12-32(46-3)33(19-25)47-4/h5-12,19,27,30-31,43,45H,13-18,20-23H2,1-4H3/t27-,30-,31-,35-,36-,37+/m0/s1
InChIKeySVXUPYPTYOHVSI-NYPUIMOPSA-N
XLogP7.15
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 6724972) is N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1OC.
What is the InChIKey of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is SVXUPYPTYOHVSI-NYPUIMOPSA-N. The full InChI is InChI=1S/C38H46F3NO6/c1-35-16-13-27(43)21-26(35)8-11-29-30(35)14-17-36(2)31(29)15-18-37(36,45)23-42(22-24-5-9-28(10-6-24)48-38(39,40)41)34(44)20-25-7-12-32(46-3)33(19-25)47-4/h5-12,19,27,30-31,43,45H,13-18,20-23H2,1-4H3/t27-,30-,31-,35-,36-,37+/m0/s1.
What are the key properties of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 669.78 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 6724972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).