(1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate

C32H52O6 — CID 162923021

About (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate

(1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate (PubChem CID 162923021) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate.

Molecular Properties

• Compound Name: (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
• PubChem CID: 162923021
• Molecular Formula: C32H52O6
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.38
• IUPAC Name: (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
• SMILES: CC(=O)OC1C(O)C(O)C2(C)C(CCC3(C)C2C(O)C=C2C4C(C)C(C)(O)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C32H52O6/c1-17-22-19-16-20(34)24-30(7,29(19,6)14-12-28(22,5)13-15-31(17,8)37)11-10-21-27(3,4)26(38-18(2)33)23(35)25(36)32(21,24)9/h16-17,20-26,34-37H,10-15H2,1-9H3
• InChIKey: WIPNLUPGNPNSLD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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 (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate?

The IUPAC name of (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate (CID 162923021) is (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate.

What is the SMILES notation for (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate?

The canonical SMILES for (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate is CC(=O)OC1C(O)C(O)C2(C)C(CCC3(C)C2C(O)C=C2C4C(C)C(C)(O)CCC4(C)CCC23C)C1(C)C.

What is the InChIKey of (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate?

The InChIKey is WIPNLUPGNPNSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O6/c1-17-22-19-16-20(34)24-30(7,29(19,6)14-12-28(22,5)13-15-31(17,8)37)11-10-21-27(3,4)26(38-18(2)33)23(35)25(36)32(21,24)9/h16-17,20-26,34-37H,10-15H2,1-9H3.

What are the key properties of (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate?

(1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate has a molecular weight of 532.76 g/mol, XLogP of 4.62, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate is sourced from PubChem (CID 162923021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).