[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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

C46H72O17 — CID 162979043

About [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 162979043) has the molecular formula C46H72O17 and a molecular weight of 897.06 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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: 162979043
• Molecular Formula: C46H72O17
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.48
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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: C=C1CC(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C46H72O17/c1-20-15-22-21(23(16-20)39(57)63-42-38(56)35(53)33(51)27(61-42)19-59-40-37(55)34(52)32(50)26(17-47)60-40)9-13-45(5)24(22)7-8-29-44(4)12-11-30(43(2,3)28(44)10-14-46(29,45)6)62-41-36(54)31(49)25(48)18-58-41/h7,21-23,25-38,40-42,47-56H,1,8-19H2,2-6H3
• InChIKey: UWVFQZHLBISZQT-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 274.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 162979043) is [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 C=C1CC(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 UWVFQZHLBISZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72O17/c1-20-15-22-21(23(16-20)39(57)63-42-38(56)35(53)33(51)27(61-42)19-59-40-37(55)34(52)32(50)26(17-47)60-40)9-13-45(5)24(22)7-8-29-44(4)12-11-30(43(2,3)28(44)10-14-46(29,45)6)62-41-36(54)31(49)25(48)18-58-41/h7,21-23,25-38,40-42,47-56H,1,8-19H2,2-6H3.

What are the key properties of [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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?

[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 897.06 g/mol, XLogP of 0.17, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 6a,6b,9,9,12a-pentamethyl-2-methylidene-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 162979043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).