5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid

C30H50O5 — CID 162904201

About 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid

5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid (PubChem CID 162904201) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid.

Molecular Properties

• Compound Name: 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
• PubChem CID: 162904201
• Molecular Formula: C30H50O5
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.37
• IUPAC Name: 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
• SMILES: CC(C)(O)C(O)CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
• InChI: InChI=1S/C30H50O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34)
• InChIKey: TUEMBEZTCGUGMB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?

The IUPAC name of 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid (CID 162904201) is 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid.

What is the SMILES notation for 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?

The canonical SMILES for 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid is CC(C)(O)C(O)CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.

What is the InChIKey of 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?

The InChIKey is TUEMBEZTCGUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34).

What are the key properties of 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?

5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid has a molecular weight of 490.73 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid is sourced from PubChem (CID 162904201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).