[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C68H110O32 — CID 74193865

About [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 74193865) has the molecular formula C68H110O32 and a molecular weight of 1439.60 g/mol. Its IUPAC name is [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 74193865
• Molecular Formula: C68H110O32
• Molecular Weight: 1439.60 g/mol
• Exact Mass: 1438.70
• IUPAC Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1OC(OC2C(CO)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C)C(OC8OCC(O)(COC9OCC(O)C(OC%10OCC(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C68H110O32/c1-28-38(72)40(74)44(78)56(92-28)99-50-33(21-69)94-57(46(80)42(50)76)100-60(84)66-18-16-61(3,4)20-31(66)30-10-11-36-63(7)14-13-37(62(5,6)35(63)12-15-65(36,9)64(30,8)17-19-66)96-55-45(79)41(75)48(29(2)93-55)97-59-52(83)68(86,27-91-59)26-89-53-47(81)49(32(71)22-87-53)98-54-43(77)39(73)34(23-88-54)95-58-51(82)67(85,24-70)25-90-58/h10,28-29,31-59,69-83,85-86H,11-27H2,1-9H3
• InChIKey: QKMZOFZYVGJLGS-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 490.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.60
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

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-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 74193865) is [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1OC(OC2C(CO)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C)C(OC8OCC(O)(COC9OCC(O)C(OC%10OCC(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is QKMZOFZYVGJLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H110O32/c1-28-38(72)40(74)44(78)56(92-28)99-50-33(21-69)94-57(46(80)42(50)76)100-60(84)66-18-16-61(3,4)20-31(66)30-10-11-36-63(7)14-13-37(62(5,6)35(63)12-15-65(36,9)64(30,8)17-19-66)96-55-45(79)41(75)48(29(2)93-55)97-59-52(83)68(86,27-91-59)26-89-53-47(81)49(32(71)22-87-53)98-54-43(77)39(73)34(23-88-54)95-58-51(82)67(85,24-70)25-90-58/h10,28-29,31-59,69-83,85-86H,11-27H2,1-9H3.

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

[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1439.60 g/mol, XLogP of -3.95, 17 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 74193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).