N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide

C50H80N2O4 — CID 123389520

About N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123389520) has the molecular formula C50H80N2O4 and a molecular weight of 773.20 g/mol. Its IUPAC name is N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 123389520
• Molecular Formula: C50H80N2O4
• Molecular Weight: 773.20 g/mol
• Exact Mass: 772.61
• IUPAC Name: N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C50H80N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(54)51-35-36-52-46(55)30-27-38(3)41-28-29-42-47-43(32-34-49(41,42)4)50(5)33-31-39(53)37-44(50)40(7-2)48(47)56/h8-9,11-12,14-15,17-18,20-21,23-24,38-44,47-48,53,56H,6-7,10,13,16,19,22,25-37H2,1-5H3,(H,51,54)(H,52,55)/t38-,39-,40-,41?,42+,43+,44+,47+,48-,49-,50-/m1/s1
• InChIKey: ISUWONGHVXBRCW-SXJOGMQPSA-N
• XLogP: 10.74
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.20
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	4
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,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide (CID 123389520) is N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[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,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is ISUWONGHVXBRCW-SXJOGMQPSA-N. The full InChI is InChI=1S/C50H80N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(54)51-35-36-52-46(55)30-27-38(3)41-28-29-42-47-43(32-34-49(41,42)4)50(5)33-31-39(53)37-44(50)40(7-2)48(47)56/h8-9,11-12,14-15,17-18,20-21,23-24,38-44,47-48,53,56H,6-7,10,13,16,19,22,25-37H2,1-5H3,(H,51,54)(H,52,55)/t38-,39-,40-,41?,42+,43+,44+,47+,48-,49-,50-/m1/s1.

What are the key properties of N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide?

N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 773.20 g/mol, XLogP of 10.74, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-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]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123389520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).