6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

C30H42O8 — CID 131751706

About 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (PubChem CID 131751706) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
• PubChem CID: 131751706
• Molecular Formula: C30H42O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
• SMILES: CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O
• InChI: InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)
• InChIKey: XXHBQOHASACCAP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 146.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?

The IUPAC name of 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (CID 131751706) is 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.

What is the SMILES notation for 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?

The canonical SMILES for 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O.

What is the InChIKey of 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?

The InChIKey is XXHBQOHASACCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37).

What are the key properties of 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?

6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid has a molecular weight of 530.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 131751706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).