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

C28H47NO3 — CID 158122434

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

(6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide (PubChem CID 158122434) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide.

Molecular Properties

• Compound Name: (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide
• PubChem CID: 158122434
• Molecular Formula: C28H47NO3
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.36
• IUPAC Name: (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide
• SMILES: CCNC(=O)C=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H47NO3/c1-5-29-25(32)9-7-6-8-18(2)21-10-11-22-26-23(13-15-28(21,22)4)27(3)14-12-20(30)16-19(27)17-24(26)31/h7,9,18-24,26,30-31H,5-6,8,10-17H2,1-4H3,(H,29,32)/t18-,19+,20-,21-,22+,23+,24?,26+,27+,28-/m1/s1
• InChIKey: SEUDVASTGXVRJE-AFFFAYHZSA-N
• XLogP: 5.09
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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 (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide?

The IUPAC name of (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide (CID 158122434) is (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide.

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

The canonical SMILES for (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide is CCNC(=O)C=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is SEUDVASTGXVRJE-AFFFAYHZSA-N. The full InChI is InChI=1S/C28H47NO3/c1-5-29-25(32)9-7-6-8-18(2)21-10-11-22-26-23(13-15-28(21,22)4)27(3)14-12-20(30)16-19(27)17-24(26)31/h7,9,18-24,26,30-31H,5-6,8,10-17H2,1-4H3,(H,29,32)/t18-,19+,20-,21-,22+,23+,24?,26+,27+,28-/m1/s1.

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

(6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide has a molecular weight of 445.69 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide is sourced from PubChem (CID 158122434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).