(E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide

C47H85N3O4 — CID 90009267

About (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide

(E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide (PubChem CID 90009267) has the molecular formula C47H85N3O4 and a molecular weight of 756.21 g/mol. Its IUPAC name is (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide
• PubChem CID: 90009267
• Molecular Formula: C47H85N3O4
• Molecular Weight: 756.21 g/mol
• Exact Mass: 755.65
• IUPAC Name: (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)NCCN(C)CCNC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H85N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(53)48-30-32-50(5)33-31-49-44(54)25-22-36(2)39-23-24-40-45-41(27-29-47(39,40)4)46(3)28-26-38(51)34-37(46)35-42(45)52/h13-14,36-42,45,51-52H,6-12,15-35H2,1-5H3,(H,48,53)(H,49,54)/b14-13+/t36-,37+,38-,39?,40+,41+,42-,45+,46+,47-/m1/s1
• InChIKey: QRLLVJROMROQAC-UZMWZZOGSA-N
• XLogP: 9.60
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.21
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide?

The IUPAC name of (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide (CID 90009267) is (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide.

What is the SMILES notation for (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide?

The canonical SMILES for (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCCN(C)CCNC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide?

The InChIKey is QRLLVJROMROQAC-UZMWZZOGSA-N. The full InChI is InChI=1S/C47H85N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(53)48-30-32-50(5)33-31-49-44(54)25-22-36(2)39-23-24-40-45-41(27-29-47(39,40)4)46(3)28-26-38(51)34-37(46)35-42(45)52/h13-14,36-42,45,51-52H,6-12,15-35H2,1-5H3,(H,48,53)(H,49,54)/b14-13+/t36-,37+,38-,39?,40+,41+,42-,45+,46+,47-/m1/s1.

What are the key properties of (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide?

(E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide has a molecular weight of 756.21 g/mol, XLogP of 9.60, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-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]pentanoyl]amino]ethyl-methylamino]ethyl]octadec-9-enamide is sourced from PubChem (CID 90009267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).