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

C31H38N2O3 — CID 171352108

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H38N2O3/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/h3-8,13-14,16,20,24-27H,9-12,15,17-19H2,1-2H3,(H,32,35)(H,33,36)/b13-8+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyRFVIAVBJKUKVED-LLWYYCQTSA-N
MW486.66 g/mol
LogP4.86
Rot. Bonds6

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

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 171352108) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID171352108
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H38N2O3/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/h3-8,13-14,16,20,24-27H,9-12,15,17-19H2,1-2H3,(H,32,35)(H,33,36)/b13-8+/t24-,25-,26-,27+,30-,31-/m0/s1
InChIKeyRFVIAVBJKUKVED-LLWYYCQTSA-N
XLogP4.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.86
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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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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-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 171352108) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is RFVIAVBJKUKVED-LLWYYCQTSA-N. The full InChI is InChI=1S/C31H38N2O3/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/h3-8,13-14,16,20,24-27H,9-12,15,17-19H2,1-2H3,(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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 4.86, 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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 171352108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).