[3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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

C52H84O18 — CID 73032742

About [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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

[3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 73032742) has the molecular formula C52H84O18 and a molecular weight of 997.23 g/mol. Its IUPAC name is [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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: [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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: 73032742
• Molecular Formula: C52H84O18
• Molecular Weight: 997.23 g/mol
• Exact Mass: 996.57
• IUPAC Name: [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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: CC(C)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C1O
• InChI: InChI=1S/C52H84O18/c1-24(2)19-33(56)67-40-34(57)25(3)65-44(39(40)62)70-46(63)52-17-15-47(4,5)20-27(52)26-11-12-32-49(8)21-28(54)42(48(6,7)31(49)13-14-51(32,10)50(26,9)16-18-52)69-45-41(37(60)36(59)30(22-53)66-45)68-43-38(61)35(58)29(55)23-64-43/h11,24-25,27-32,34-45,53-55,57-62H,12-23H2,1-10H3
• InChIKey: KZJWDINWRSIPEF-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.23
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 73032742) is [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 CC(C)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C1O.

What is the InChIKey of [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 KZJWDINWRSIPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O18/c1-24(2)19-33(56)67-40-34(57)25(3)65-44(39(40)62)70-46(63)52-17-15-47(4,5)20-27(52)26-11-12-32-49(8)21-28(54)42(48(6,7)31(49)13-14-51(32,10)50(26,9)16-18-52)69-45-41(37(60)36(59)30(22-53)66-45)68-43-38(61)35(58)29(55)23-64-43/h11,24-25,27-32,34-45,53-55,57-62H,12-23H2,1-10H3.

What are the key properties of [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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?

[3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 997.23 g/mol, XLogP of 2.38, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-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 73032742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).