dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C32H50O7 — CID 163057825

About dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 163057825) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 163057825
• Molecular Formula: C32H50O7
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.36
• IUPAC Name: dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES: COC(=O)C12CCC(C)(O)C(C)C1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C32H50O7/c1-18-23-19-9-10-21-27(2)17-20(33)24(34)31(6,25(35)38-7)22(27)11-12-29(21,4)28(19,3)13-15-32(23,26(36)39-8)16-14-30(18,5)37/h9,18,20-24,33-34,37H,10-17H2,1-8H3
• InChIKey: XTQOXSXRSANKIJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The IUPAC name of dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 163057825) is dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

What is the SMILES notation for dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The canonical SMILES for dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is COC(=O)C12CCC(C)(O)C(C)C1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2.

What is the InChIKey of dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The InChIKey is XTQOXSXRSANKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O7/c1-18-23-19-9-10-21-27(2)17-20(33)24(34)31(6,25(35)38-7)22(27)11-12-29(21,4)28(19,3)13-15-32(23,26(36)39-8)16-14-30(18,5)37/h9,18,20-24,33-34,37H,10-17H2,1-8H3.

What are the key properties of dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 546.75 g/mol, XLogP of 4.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,3,11-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 163057825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).