10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C34H52O7 — CID 85400193

About 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 85400193) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 85400193
• Molecular Formula: C34H52O7
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.37
• IUPAC Name: 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(C(=O)O)CCC21C
• InChI: InChI=1S/C34H52O7/c1-20(35)40-19-31(6)23-11-14-33(8)24(30(23,5)13-12-25(31)41-21(2)36)10-9-22-26-27(37)29(3,4)15-17-34(26,28(38)39)18-16-32(22,33)7/h9,23-27,37H,10-19H2,1-8H3,(H,38,39)
• InChIKey: KCWYGMVJBCURKD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 85400193) is 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(C(=O)O)CCC21C.

What is the InChIKey of 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is KCWYGMVJBCURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O7/c1-20(35)40-19-31(6)23-11-14-33(8)24(30(23,5)13-12-25(31)41-21(2)36)10-9-22-26-27(37)29(3,4)15-17-34(26,28(38)39)18-16-32(22,33)7/h9,23-27,37H,10-19H2,1-8H3,(H,38,39).

What are the key properties of 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 572.78 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 85400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).