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

C41H66O16S — CID 162859541

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

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 162859541) has the molecular formula C41H66O16S and a molecular weight of 847.03 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162859541
• Molecular Formula: C41H66O16S
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.41
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(CO)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C41H66O16S/c1-20-9-14-40(36(49)56-34-32(48)31(47)30(46)24(17-42)54-34)15-16-41(19-43)22(28(40)21(20)2)7-8-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-35-33(57-58(50,51)52)29(45)23(44)18-53-35/h7,20-21,23-35,42-48H,8-19H2,1-6H3,(H,50,51,52)
• InChIKey: HKDIWBSHMZCLAA-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 259.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', '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] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 162859541) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(CO)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1C.

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

The InChIKey is HKDIWBSHMZCLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O16S/c1-20-9-14-40(36(49)56-34-32(48)31(47)30(46)24(17-42)54-34)15-16-41(19-43)22(28(40)21(20)2)7-8-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-35-33(57-58(50,51)52)29(45)23(44)18-53-35/h7,20-21,23-35,42-48H,8-19H2,1-6H3,(H,50,51,52).

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 847.03 g/mol, XLogP of 1.61, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-(4,5-dihydroxy-3-sulfooxyoxan-2-yl)oxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162859541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).