[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

C53H86O24 — CID 162827471

About [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (PubChem CID 162827471) has the molecular formula C53H86O24 and a molecular weight of 1107.25 g/mol. Its IUPAC name is [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

Molecular Properties

• Compound Name: [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• PubChem CID: 162827471
• Molecular Formula: C53H86O24
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.55
• IUPAC Name: [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• SMILES: CC1OC(OC2C(CO)OC(O)(OCC3OC(O)(OC(=O)C4CC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC(O)C45)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C53H86O24/c1-21-33(57)36(60)39(63)46(72-21)74-41-27(18-54)75-52(68,43(66)40(41)64)71-20-28-35(59)37(61)42(65)53(69,76-28)77-44(67)23-16-47(2,3)15-22-24-9-10-30-49(6)13-12-31(73-45-38(62)34(58)26(56)19-70-45)48(4,5)29(49)11-14-50(30,7)51(24,8)17-25(55)32(22)23/h9,21-23,25-43,45-46,54-66,68-69H,10-20H2,1-8H3
• InChIKey: ODKMXVVNWCFHBS-UHFFFAOYSA-N
• XLogP: -2.90
• TPSA: 394.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The IUPAC name of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (CID 162827471) is [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

What is the SMILES notation for [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The canonical SMILES for [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is CC1OC(OC2C(CO)OC(O)(OCC3OC(O)(OC(=O)C4CC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC(O)C45)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The InChIKey is ODKMXVVNWCFHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H86O24/c1-21-33(57)36(60)39(63)46(72-21)74-41-27(18-54)75-52(68,43(66)40(41)64)71-20-28-35(59)37(61)42(65)53(69,76-28)77-44(67)23-16-47(2,3)15-22-24-9-10-30-49(6)13-12-31(73-45-38(62)34(58)26(56)19-70-45)48(4,5)29(49)11-14-50(30,7)51(24,8)17-25(55)32(22)23/h9,21-23,25-43,45-46,54-66,68-69H,10-20H2,1-8H3.

What are the key properties of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate has a molecular weight of 1107.25 g/mol, XLogP of -2.90, 10 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 162827471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).