[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

C59H100O18 — CID 162981805

About [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (PubChem CID 162981805) has the molecular formula C59H100O18 and a molecular weight of 1097.43 g/mol. Its IUPAC name is [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• PubChem CID: 162981805
• Molecular Formula: C59H100O18
• Molecular Weight: 1097.43 g/mol
• Exact Mass: 1096.69
• IUPAC Name: [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• SMILES: COCC1OC(OC(=O)C2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC)C(OC8OC(COC)C(OC)C(OC)C8OC)C(OC)C7OC)C(C)(C)C6CCC5(C)C4(C)CCC23)C(OC)C(OC)C1OC
• InChI: InChI=1S/C59H100O18/c1-55(2)27-33-32(34(28-55)51(60)77-54-49(70-17)46(67-14)43(65-12)37(73-54)30-62-9)21-25-58(6)35(33)19-20-40-57(5)24-23-41(56(3,4)39(57)22-26-59(40,58)7)75-52-50(71-18)47(68-15)44(38(74-52)31-63-10)76-53-48(69-16)45(66-13)42(64-11)36(72-53)29-61-8/h19,32-34,36-50,52-54H,20-31H2,1-18H3
• InChIKey: WPXWZGWLLDWXKY-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 173.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.43
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
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 [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (CID 162981805) is [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is COCC1OC(OC(=O)C2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC)C(OC8OC(COC)C(OC)C(OC)C8OC)C(OC)C7OC)C(C)(C)C6CCC5(C)C4(C)CCC23)C(OC)C(OC)C1OC.

What is the InChIKey of [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The InChIKey is WPXWZGWLLDWXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H100O18/c1-55(2)27-33-32(34(28-55)51(60)77-54-49(70-17)46(67-14)43(65-12)37(73-54)30-62-9)21-25-58(6)35(33)19-20-40-57(5)24-23-41(56(3,4)39(57)22-26-59(40,58)7)75-52-50(71-18)47(68-15)44(38(74-52)31-63-10)76-53-48(69-16)45(66-13)42(64-11)36(72-53)29-61-8/h19,32-34,36-50,52-54H,20-31H2,1-18H3.

What are the key properties of [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate has a molecular weight of 1097.43 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] 10-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 162981805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).