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

C40H64O14 — CID 163075800

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163075800) has the molecular formula C40H64O14 and a molecular weight of 768.94 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163075800
• Molecular Formula: C40H64O14
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.43
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(O)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O
• InChI: InChI=1S/C40H64O14/c1-19-9-14-39(34(48)54-33-30(47)28(45)27(44)22(17-41)52-33)15-16-40(50)20(31(39)38(19,6)49)7-8-24-36(4)12-11-25(35(2,3)23(36)10-13-37(24,40)5)53-32-29(46)26(43)21(42)18-51-32/h7,19,21-33,41-47,49-50H,8-18H2,1-6H3
• InChIKey: KMRYMWXZYPBGBX-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163075800) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(O)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O.

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

The InChIKey is KMRYMWXZYPBGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O14/c1-19-9-14-39(34(48)54-33-30(47)28(45)27(44)22(17-41)52-33)15-16-40(50)20(31(39)38(19,6)49)7-8-24-36(4)12-11-25(35(2,3)23(36)10-13-37(24,40)5)53-32-29(46)26(43)21(42)18-51-32/h7,19,21-33,41-47,49-50H,8-18H2,1-6H3.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 768.94 g/mol, XLogP of 0.65, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,6a-dihydroxy-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163075800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).