6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid

C36H62N2O6 — CID 73213793

About 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid

6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid (PubChem CID 73213793) has the molecular formula C36H62N2O6 and a molecular weight of 618.90 g/mol. Its IUPAC name is 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid
• PubChem CID: 73213793
• Molecular Formula: C36H62N2O6
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.46
• IUPAC Name: 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid
• SMILES: CC(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H62N2O6/c1-24(12-15-32(42)38-21-8-4-6-10-31(41)37-20-9-5-7-11-33(43)44)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(39)22-25(35)23-30(34)40/h24-30,34,39-40H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t24?,25?,26-,27-,28?,29?,30?,34?,35+,36-/m1/s1
• InChIKey: SOXGXMCIEIEDGX-PVHHMCNYSA-N
• XLogP: 5.83
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid?

The IUPAC name of 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid (CID 73213793) is 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid?

The canonical SMILES for 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid is CC(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid?

The InChIKey is SOXGXMCIEIEDGX-PVHHMCNYSA-N. The full InChI is InChI=1S/C36H62N2O6/c1-24(12-15-32(42)38-21-8-4-6-10-31(41)37-20-9-5-7-11-33(43)44)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(39)22-25(35)23-30(34)40/h24-30,34,39-40H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t24?,25?,26-,27-,28?,29?,30?,34?,35+,36-/m1/s1.

What are the key properties of 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid?

6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid has a molecular weight of 618.90 g/mol, XLogP of 5.83, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-[(3R,7R,10S,13R,17R)-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]pentanoylamino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 73213793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).