6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid

C30H52N2O6 — CID 163146555

About 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid

6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid (PubChem CID 163146555) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid
• PubChem CID: 163146555
• Molecular Formula: C30H52N2O6
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.38
• IUPAC Name: 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid
• SMILES: CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38)
• InChIKey: LUWMRRZFTCISAM-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 153.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid?

The IUPAC name of 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid (CID 163146555) is 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid.

What is the SMILES notation for 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid?

The canonical SMILES for 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid is CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid?

The InChIKey is LUWMRRZFTCISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-17(7-10-24(34)32-23(28(37)38)6-4-5-15-31)19-8-9-20-25-21(12-14-29(19,20)2)30(3)13-11-18(33)16-22(30)26(35)27(25)36/h17-23,25-27,33,35-36H,4-16,31H2,1-3H3,(H,32,34)(H,37,38).

What are the key properties of 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid?

6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid has a molecular weight of 536.75 g/mol, XLogP of 3.06, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid is sourced from PubChem (CID 163146555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).