3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

C29H31F3N2O3 — CID 71542545

IUPAC3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C29H31F3N2O3/c1-28-11-9-22-21-5-4-18(27(37)34(2)12-10-26(35)36)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(16-33-15-19)29(30,31)32/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,35,36)/t22-,23-,25+,28-/m1/s1
InChIKeyDUZKZLBMTYXAKB-XVTSZCMISA-N
MW512.57 g/mol
LogP6.20
Rot. Bonds5

About 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (PubChem CID 71542545) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
PubChem CID71542545
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12
InChIInChI=1S/C29H31F3N2O3/c1-28-11-9-22-21-5-4-18(27(37)34(2)12-10-26(35)36)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(16-33-15-19)29(30,31)32/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,35,36)/t22-,23-,25+,28-/m1/s1
InChIKeyDUZKZLBMTYXAKB-XVTSZCMISA-N
XLogP6.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (CID 71542545) is 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12.
What is the InChIKey of 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The InChIKey is DUZKZLBMTYXAKB-XVTSZCMISA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-28-11-9-22-21-5-4-18(27(37)34(2)12-10-26(35)36)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(16-33-15-19)29(30,31)32/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,35,36)/t22-,23-,25+,28-/m1/s1.
What are the key properties of 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid has a molecular weight of 512.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(8S,9S,13S,14S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71542545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).