(4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide

C53H84N2O4 — CID 123769159

About (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide

(4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide (PubChem CID 123769159) has the molecular formula C53H84N2O4 and a molecular weight of 813.26 g/mol. Its IUPAC name is (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide
• PubChem CID: 123769159
• Molecular Formula: C53H84N2O4
• Molecular Weight: 813.26 g/mol
• Exact Mass: 812.64
• IUPAC Name: (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCC(NC(=O)CC[C@@H](C)C2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C53H84N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(58)55-37-33-41(34-38-55)54-48(57)30-27-40(3)44-28-29-45-50-46(32-36-52(44,45)4)53(5)35-31-42(56)39-47(53)43(7-2)51(50)59/h8-9,11-12,14-15,17-18,20-21,23-24,40-47,50-51,56,59H,6-7,10,13,16,19,22,25-39H2,1-5H3,(H,54,57)/t40-,42-,43-,44?,45+,46+,47+,50+,51-,52-,53-/m1/s1
• InChIKey: JXQNGXZBMWPSOS-LBFBBKESSA-N
• XLogP: 11.61
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.26
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide?

The IUPAC name of (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide (CID 123769159) is (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide.

What is the SMILES notation for (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide?

The canonical SMILES for (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCC(NC(=O)CC[C@@H](C)C2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.

What is the InChIKey of (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide?

The InChIKey is JXQNGXZBMWPSOS-LBFBBKESSA-N. The full InChI is InChI=1S/C53H84N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(58)55-37-33-41(34-38-55)54-48(57)30-27-40(3)44-28-29-45-50-46(32-36-52(44,45)4)53(5)35-31-42(56)39-47(53)43(7-2)51(50)59/h8-9,11-12,14-15,17-18,20-21,23-24,40-47,50-51,56,59H,6-7,10,13,16,19,22,25-39H2,1-5H3,(H,54,57)/t40-,42-,43-,44?,45+,46+,47+,50+,51-,52-,53-/m1/s1.

What are the key properties of (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide?

(4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide has a molecular weight of 813.26 g/mol, XLogP of 11.61, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-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]pentanamide is sourced from PubChem (CID 123769159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).