N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide

C32H41F3N2O4 — CID 138679296

IUPACN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide
SMILESCN(C)CCCCC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1C(F)(F)F
InChIInChI=1S/C32H41F3N2O4/c1-31-18-27(30-22-11-8-20(38)16-19(22)7-10-23(30)24(31)12-14-28(31)39)41-21-9-13-26(25(17-21)32(33,34)35)36-29(40)6-4-5-15-37(2)3/h8-9,11,13,16-17,23-24,27-28,30,38-39H,4-7,10,12,14-15,18H2,1-3H3,(H,36,40)/t23-,24-,27-,28-,30+,31-/m0/s1
InChIKeyFTUSNLXAGNGHKZ-VSDSEVNUSA-N
MW574.68 g/mol
LogP6.36
Rot. Bonds8

About N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide (PubChem CID 138679296) has the molecular formula C32H41F3N2O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide.

Molecular Properties

Compound NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide
PubChem CID138679296
Molecular FormulaC32H41F3N2O4
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide
SMILESCN(C)CCCCC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1C(F)(F)F
InChIInChI=1S/C32H41F3N2O4/c1-31-18-27(30-22-11-8-20(38)16-19(22)7-10-23(30)24(31)12-14-28(31)39)41-21-9-13-26(25(17-21)32(33,34)35)36-29(40)6-4-5-15-37(2)3/h8-9,11,13,16-17,23-24,27-28,30,38-39H,4-7,10,12,14-15,18H2,1-3H3,(H,36,40)/t23-,24-,27-,28-,30+,31-/m0/s1
InChIKeyFTUSNLXAGNGHKZ-VSDSEVNUSA-N
XLogP6.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide?
The IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide (CID 138679296) is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide.
What is the SMILES notation for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide?
The canonical SMILES for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide is CN(C)CCCCC(=O)Nc1ccc(O[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide?
The InChIKey is FTUSNLXAGNGHKZ-VSDSEVNUSA-N. The full InChI is InChI=1S/C32H41F3N2O4/c1-31-18-27(30-22-11-8-20(38)16-19(22)7-10-23(30)24(31)12-14-28(31)39)41-21-9-13-26(25(17-21)32(33,34)35)36-29(40)6-4-5-15-37(2)3/h8-9,11,13,16-17,23-24,27-28,30,38-39H,4-7,10,12,14-15,18H2,1-3H3,(H,36,40)/t23-,24-,27-,28-,30+,31-/m0/s1.
What are the key properties of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide?
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide has a molecular weight of 574.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-(dimethylamino)pentanamide is sourced from PubChem (CID 138679296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).