N-[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]-N-methyloctadec-9-enamide

C45H80N2O4 — CID 123811839

About N-[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]-N-methyloctadec-9-enamide

N-[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]-N-methyloctadec-9-enamide (PubChem CID 123811839) has the molecular formula C45H80N2O4 and a molecular weight of 713.14 g/mol. Its IUPAC name is N-[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]-N-methyloctadec-9-enamide.

Molecular Properties

• Compound Name: N-[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]-N-methyloctadec-9-enamide
• PubChem CID: 123811839
• Molecular Formula: C45H80N2O4
• Molecular Weight: 713.14 g/mol
• Exact Mass: 712.61
• IUPAC Name: N-[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]-N-methyloctadec-9-enamide
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N(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/C45H80N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(51)47(5)31-30-46-41(50)25-22-34(2)37-23-24-38-43-39(27-29-45(37,38)4)44(3)28-26-36(48)32-35(44)33-40(43)49/h13-14,34-40,43,48-49H,6-12,15-33H2,1-5H3,(H,46,50)/t34-,35+,36-,37?,38+,39+,40-,43+,44+,45-/m1/s1
• InChIKey: INUXCQDILAOZMZ-LQUJCNKYSA-N
• XLogP: 10.01
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.14
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[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]-N-methyloctadec-9-enamide?

The IUPAC name of N-[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]-N-methyloctadec-9-enamide (CID 123811839) is N-[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]-N-methyloctadec-9-enamide.

What is the SMILES notation for N-[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]-N-methyloctadec-9-enamide?

The canonical SMILES for N-[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]-N-methyloctadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)N(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 N-[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]-N-methyloctadec-9-enamide?

The InChIKey is INUXCQDILAOZMZ-LQUJCNKYSA-N. The full InChI is InChI=1S/C45H80N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(51)47(5)31-30-46-41(50)25-22-34(2)37-23-24-38-43-39(27-29-45(37,38)4)44(3)28-26-36(48)32-35(44)33-40(43)49/h13-14,34-40,43,48-49H,6-12,15-33H2,1-5H3,(H,46,50)/t34-,35+,36-,37?,38+,39+,40-,43+,44+,45-/m1/s1.

What are the key properties of N-[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]-N-methyloctadec-9-enamide?

N-[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]-N-methyloctadec-9-enamide has a molecular weight of 713.14 g/mol, XLogP of 10.01, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-N-methyloctadec-9-enamide is sourced from PubChem (CID 123811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).