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

C32H42O9 — CID 163064680

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

6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid (PubChem CID 163064680) has the molecular formula C32H42O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid
• PubChem CID: 163064680
• Molecular Formula: C32H42O9
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.28
• IUPAC Name: 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid
• SMILES: CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(=C(C)CC(=O)CC(C)C(=O)O)C12C
• InChI: InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h16,21-22,27,36H,9-14H2,1-8H3,(H,39,40)
• InChIKey: BYMQXXZOAXLVHU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 152.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid (CID 163064680) is 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid.

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

The canonical SMILES for 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid is CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(=C(C)CC(=O)CC(C)C(=O)O)C12C.

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

The InChIKey is BYMQXXZOAXLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h16,21-22,27,36H,9-14H2,1-8H3,(H,39,40).

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

6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid has a molecular weight of 570.68 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 163064680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).