4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide

C43H79NO2 — CID 140945390

About 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide

4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide (PubChem CID 140945390) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide.

Molecular Properties

• Compound Name: 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide
• PubChem CID: 140945390
• Molecular Formula: C43H79NO2
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.61
• IUPAC Name: 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CCC(C)[C@H]1CCC2C3CCC4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C43H79NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44-41(45)27-22-34(2)38-25-26-39-37-24-23-35-33-36(46-5)28-30-42(35,3)40(37)29-31-43(38,39)4/h34-40H,6-33H2,1-5H3,(H,44,45)/t34?,35?,36-,37?,38-,39?,40?,42+,43-/m1/s1
• InChIKey: JXLRZMKHBZAEKW-DYTPDGEHSA-N
• XLogP: 12.45
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide?

The IUPAC name of 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide (CID 140945390) is 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide.

What is the SMILES notation for 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide?

The canonical SMILES for 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide is CCCCCCCCCCCCCCCCCCNC(=O)CCC(C)[C@H]1CCC2C3CCC4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide?

The InChIKey is JXLRZMKHBZAEKW-DYTPDGEHSA-N. The full InChI is InChI=1S/C43H79NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44-41(45)27-22-34(2)38-25-26-39-37-24-23-35-33-36(46-5)28-30-42(35,3)40(37)29-31-43(38,39)4/h34-40H,6-33H2,1-5H3,(H,44,45)/t34?,35?,36-,37?,38-,39?,40?,42+,43-/m1/s1.

What are the key properties of 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide?

4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide has a molecular weight of 642.11 g/mol, XLogP of 12.45, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide is sourced from PubChem (CID 140945390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).