(4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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

C64H123N3O2 — CID 174253379

About (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 174253379) has the molecular formula C64H123N3O2 and a molecular weight of 966.71 g/mol. Its IUPAC name is (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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: 174253379
• Molecular Formula: C64H123N3O2
• Molecular Weight: 966.71 g/mol
• Exact Mass: 965.96
• IUPAC Name: (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCNC(=O)CC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3C[C@H](O)C21C
• InChI: InChI=1S/C64H123N3O2/c1-7-10-13-16-19-22-25-28-31-36-48-66(49-37-32-29-26-23-20-17-14-11-8-2)52-53-67(50-38-33-30-27-24-21-18-15-12-9-3)51-47-65-62(69)45-40-55(4)58-43-44-59-57-42-41-56-39-34-35-46-63(56,5)60(57)54-61(68)64(58,59)6/h55-61,68H,7-54H2,1-6H3,(H,65,69)/t55-,56?,57?,58?,59?,60?,61+,63?,64?/m1/s1
• InChIKey: BOIXLWLCSUSDDH-VFUKDDHBSA-N
• XLogP: 17.91
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.71
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 174253379) is (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CCNC(=O)CC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3C[C@H](O)C21C.

What is the InChIKey of (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 BOIXLWLCSUSDDH-VFUKDDHBSA-N. The full InChI is InChI=1S/C64H123N3O2/c1-7-10-13-16-19-22-25-28-31-36-48-66(49-37-32-29-26-23-20-17-14-11-8-2)52-53-67(50-38-33-30-27-24-21-18-15-12-9-3)51-47-65-62(69)45-40-55(4)58-43-44-59-57-42-41-56-39-34-35-46-63(56,5)60(57)54-61(68)64(58,59)6/h55-61,68H,7-54H2,1-6H3,(H,65,69)/t55-,56?,57?,58?,59?,60?,61+,63?,64?/m1/s1.

What are the key properties of (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 966.71 g/mol, XLogP of 17.91, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]-4-[(12S)-12-hydroxy-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 174253379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).