(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide

C32H48N2O — CID 46939342

IUPAC(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIInChI=1S/C32H48N2O/c1-22(34(4)5)27-14-15-28-26-13-12-24-21-25(33-30(35)16-11-23-9-7-6-8-10-23)17-19-31(24,2)29(26)18-20-32(27,28)3/h6-11,16,22,24-29H,12-15,17-21H2,1-5H3,(H,33,35)/b16-11+/t22-,24-,25-,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyKSLAHDQBEHULIV-XPLWIGHNSA-N
MW476.75 g/mol
LogP6.79
Rot. Bonds5

About (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide

(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide (PubChem CID 46939342) has the molecular formula C32H48N2O and a molecular weight of 476.75 g/mol. Its IUPAC name is (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide
PubChem CID46939342
Molecular FormulaC32H48N2O
Molecular Weight476.75 g/mol
Exact Mass476.38
IUPAC Name(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIInChI=1S/C32H48N2O/c1-22(34(4)5)27-14-15-28-26-13-12-24-21-25(33-30(35)16-11-23-9-7-6-8-10-23)17-19-31(24,2)29(26)18-20-32(27,28)3/h6-11,16,22,24-29H,12-15,17-21H2,1-5H3,(H,33,35)/b16-11+/t22-,24-,25-,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyKSLAHDQBEHULIV-XPLWIGHNSA-N
XLogP6.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide (CID 46939342) is (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C.
What is the InChIKey of (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide?
The InChIKey is KSLAHDQBEHULIV-XPLWIGHNSA-N. The full InChI is InChI=1S/C32H48N2O/c1-22(34(4)5)27-14-15-28-26-13-12-24-21-25(33-30(35)16-11-23-9-7-6-8-10-23)17-19-31(24,2)29(26)18-20-32(27,28)3/h6-11,16,22,24-29H,12-15,17-21H2,1-5H3,(H,33,35)/b16-11+/t22-,24-,25-,26-,27+,28-,29-,31-,32+/m0/s1.
What are the key properties of (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide has a molecular weight of 476.75 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46939342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).