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

C31H40N2O3 — CID 171357817

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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/c1ccccc1
InChIInChI=1S/C31H40N2O3/c1-30-16-14-23(34)20-22(30)9-10-24-25-11-12-27(31(25,2)17-15-26(24)30)29(36)33-19-18-32-28(35)13-8-21-6-4-3-5-7-21/h3-8,13,20,24-27H,9-12,14-19H2,1-2H3,(H,32,35)(H,33,36)/b13-8+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyXMMDENZVHFFUTK-LLWYYCQTSA-N
MW488.67 g/mol
LogP5.08
Rot. Bonds6

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 171357817) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID171357817
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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/c1ccccc1
InChIInChI=1S/C31H40N2O3/c1-30-16-14-23(34)20-22(30)9-10-24-25-11-12-27(31(25,2)17-15-26(24)30)29(36)33-19-18-32-28(35)13-8-21-6-4-3-5-7-21/h3-8,13,20,24-27H,9-12,14-19H2,1-2H3,(H,32,35)(H,33,36)/b13-8+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyXMMDENZVHFFUTK-LLWYYCQTSA-N
XLogP5.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.08
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-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide 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 (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 171357817) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-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-phenylprop-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-phenylprop-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/c1ccccc1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is XMMDENZVHFFUTK-LLWYYCQTSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-30-16-14-23(34)20-22(30)9-10-24-25-11-12-27(31(25,2)17-15-26(24)30)29(36)33-19-18-32-28(35)13-8-21-6-4-3-5-7-21/h3-8,13,20,24-27H,9-12,14-19H2,1-2H3,(H,32,35)(H,33,36)/b13-8+/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-phenylprop-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-phenylprop-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 488.67 g/mol, XLogP of 5.08, 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-phenylprop-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 171357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).