[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C36H56O11 — CID 85174936

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 85174936) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 85174936
• Molecular Formula: C36H56O11
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.38
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=C1C(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C12
• InChI: InChI=1S/C36H56O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17,20-30,37-44H,2,8-16H2,1,3-6H3
• InChIKey: GEWADMQWGIXKLB-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 85174936) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=C1C(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C12.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is GEWADMQWGIXKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17,20-30,37-44H,2,8-16H2,1,3-6H3.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 664.83 g/mol, XLogP of 1.18, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 85174936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).