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

C52H84O22 — CID 162964187

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

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162964187) has the molecular formula C52H84O22 and a molecular weight of 1061.22 g/mol. Its IUPAC name is [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162964187
• Molecular Formula: C52H84O22
• Molecular Weight: 1061.22 g/mol
• Exact Mass: 1060.55
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OCC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
• InChI: InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-45-39(64)35(60)34(59)28(71-45)21-69-42-40(65)36(61)41(27(18-53)70-42)73-44-38(63)33(58)26(56)20-68-44)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(72-43-37(62)32(57)25(55)19-67-43)49(4,22-54)29(48)9-12-51(30,50)6/h7,24-45,53-65H,8-22H2,1-6H3
• InChIKey: GJBJLHKOGRMROK-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.22
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162964187) is [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OCC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1.

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

The InChIKey is GJBJLHKOGRMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-45-39(64)35(60)34(59)28(71-45)21-69-42-40(65)36(61)41(27(18-53)70-42)73-44-38(63)33(58)26(56)20-68-44)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(72-43-37(62)32(57)25(55)19-67-43)49(4,22-54)29(48)9-12-51(30,50)6/h7,24-45,53-65H,8-22H2,1-6H3.

What are the key properties of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1061.22 g/mol, XLogP of -1.78, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162964187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).