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

C36H58O14S — CID 74975956

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 74975956) has the molecular formula C36H58O14S and a molecular weight of 746.91 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 74975956
• Molecular Formula: C36H58O14S
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.35
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1(C)O
• InChI: InChI=1S/C36H58O14S/c1-18-9-12-36(30(43)50-29-26(41)25(40)24(39)21(16-37)49-29)14-13-33(4)19(27(36)35(18,6)44)7-8-23-31(2)15-20(38)28(42)32(3,17-48-51(45,46)47)22(31)10-11-34(23,33)5/h7,18,20-29,37-42,44H,8-17H2,1-6H3,(H,45,46,47)
• InChIKey: XBNZAVUJFGQQSI-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 74975956) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1(C)O.

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

The InChIKey is XBNZAVUJFGQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O14S/c1-18-9-12-36(30(43)50-29-26(41)25(40)24(39)21(16-37)49-29)14-13-33(4)19(27(36)35(18,6)44)7-8-23-31(2)15-20(38)28(42)32(3,17-48-51(45,46)47)22(31)10-11-34(23,33)5/h7,18,20-29,37-42,44H,8-17H2,1-6H3,(H,45,46,47).

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 746.91 g/mol, XLogP of 1.23, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 74975956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).