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

C28H48N2O2 — CID 162853804

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

(E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide (PubChem CID 162853804) has the molecular formula C28H48N2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
• PubChem CID: 162853804
• Molecular Formula: C28H48N2O2
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.37
• IUPAC Name: (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
• SMILES: C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C28H48N2O2/c1-8-17(2)26(32)29-20-13-14-27(4)19(15-20)9-10-21-23-12-11-22(18(3)30(6)7)28(23,5)16-24(31)25(21)27/h8,18-25,31H,9-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1
• InChIKey: PIHWQTBANFYTES-ZWLBNUCHSA-N
• XLogP: 5.02
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?

The IUPAC name of (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide (CID 162853804) is (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?

The canonical SMILES for (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1.

What is the InChIKey of (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?

The InChIKey is PIHWQTBANFYTES-ZWLBNUCHSA-N. The full InChI is InChI=1S/C28H48N2O2/c1-8-17(2)26(32)29-20-13-14-27(4)19(15-20)9-10-21-23-12-11-22(18(3)30(6)7)28(23,5)16-24(31)25(21)27/h8,18-25,31H,9-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1.

What are the key properties of (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?

(E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide has a molecular weight of 444.70 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 162853804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).