3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid

C27H49NO6S — CID 78146477

About 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid

3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid (PubChem CID 78146477) has the molecular formula C27H49NO6S and a molecular weight of 515.76 g/mol. Its IUPAC name is 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid
• PubChem CID: 78146477
• Molecular Formula: C27H49NO6S
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.33
• IUPAC Name: 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid
• SMILES: CC(CCCNCCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C27H49NO6S/c1-17(6-4-11-28-12-5-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,28-31H,4-16H2,1-3H3,(H,32,33,34)
• InChIKey: DVMQBKMQYGNHGV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 127.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid (CID 78146477) is 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid is CC(CCCNCCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid?

The InChIKey is DVMQBKMQYGNHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO6S/c1-17(6-4-11-28-12-5-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,28-31H,4-16H2,1-3H3,(H,32,33,34).

What are the key properties of 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid?

3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid has a molecular weight of 515.76 g/mol, XLogP of 3.23, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,7,12-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)pentylamino]propane-1-sulfonic acid is sourced from PubChem (CID 78146477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).