N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide

C45H74N2O5 — CID 171975609

About N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide

N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide (PubChem CID 171975609) has the molecular formula C45H74N2O5 and a molecular weight of 723.10 g/mol. Its IUPAC name is N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide
• PubChem CID: 171975609
• Molecular Formula: C45H74N2O5
• Molecular Weight: 723.10 g/mol
• Exact Mass: 722.56
• IUPAC Name: N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide
• SMILES: C[C@H](CCC(=O)NCCCOCCCCOCCCNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C45H74N2O5/c1-31(38-11-12-39-37-10-9-35-27-36(48)14-16-43(35,2)40(37)15-17-44(38,39)3)8-13-41(49)46-18-6-22-51-20-4-5-21-52-23-7-19-47-42(50)45-28-32-24-33(29-45)26-34(25-32)30-45/h9,31-34,36-40,48H,4-8,10-30H2,1-3H3,(H,46,49)(H,47,50)/t31-,32?,33?,34?,36+,37+,38-,39+,40+,43+,44-,45?/m1/s1
• InChIKey: WPBBKCJUKAJBRG-DQSZJOOGSA-N
• XLogP: 8.39
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.10
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
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 N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide?

The IUPAC name of N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide (CID 171975609) is N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide?

The canonical SMILES for N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide is C[C@H](CCC(=O)NCCCOCCCCOCCCNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide?

The InChIKey is WPBBKCJUKAJBRG-DQSZJOOGSA-N. The full InChI is InChI=1S/C45H74N2O5/c1-31(38-11-12-39-37-10-9-35-27-36(48)14-16-43(35,2)40(37)15-17-44(38,39)3)8-13-41(49)46-18-6-22-51-20-4-5-21-52-23-7-19-47-42(50)45-28-32-24-33(29-45)26-34(25-32)30-45/h9,31-34,36-40,48H,4-8,10-30H2,1-3H3,(H,46,49)(H,47,50)/t31-,32?,33?,34?,36+,37+,38-,39+,40+,43+,44-,45?/m1/s1.

What are the key properties of N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide?

N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide has a molecular weight of 723.10 g/mol, XLogP of 8.39, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propoxy]butoxy]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 171975609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).