(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C32H39F3N2O3 — CID 171349841

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H39F3N2O3/c1-30-15-13-23(38)19-22(30)8-9-24-25-10-11-27(31(25,2)16-14-26(24)30)29(40)37-18-17-36-28(39)12-5-20-3-6-21(7-4-20)32(33,34)35/h3-7,12,19,24-27H,8-11,13-18H2,1-2H3,(H,36,39)(H,37,40)/b12-5+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyZGEGEUPRBYMTHL-NMWQKUNDSA-N
MW556.67 g/mol
LogP6.10
Rot. Bonds6

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 171349841) has the molecular formula C32H39F3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID171349841
Molecular FormulaC32H39F3N2O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H39F3N2O3/c1-30-15-13-23(38)19-22(30)8-9-24-25-10-11-27(31(25,2)16-14-26(24)30)29(40)37-18-17-36-28(39)12-5-20-3-6-21(7-4-20)32(33,34)35/h3-7,12,19,24-27H,8-11,13-18H2,1-2H3,(H,36,39)(H,37,40)/b12-5+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyZGEGEUPRBYMTHL-NMWQKUNDSA-N
XLogP6.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 171349841) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is ZGEGEUPRBYMTHL-NMWQKUNDSA-N. The full InChI is InChI=1S/C32H39F3N2O3/c1-30-15-13-23(38)19-22(30)8-9-24-25-10-11-27(31(25,2)16-14-26(24)30)29(40)37-18-17-36-28(39)12-5-20-3-6-21(7-4-20)32(33,34)35/h3-7,12,19,24-27H,8-11,13-18H2,1-2H3,(H,36,39)(H,37,40)/b12-5+/t24-,25-,26-,27+,30-,31-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 171349841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).