methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate

C43H68O15 — CID 162844819

About methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate (PubChem CID 162844819) has the molecular formula C43H68O15 and a molecular weight of 825.00 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate
• PubChem CID: 162844819
• Molecular Formula: C43H68O15
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.46
• IUPAC Name: methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O
• InChI: InChI=1S/C43H68O15/c1-20-10-15-43(38(53)58-36-32(50)29(47)28(46)23(18-44)55-36)17-16-41(5)22(27(43)21(20)2)8-9-25-39(3)13-12-26(40(4,19-45)24(39)11-14-42(25,41)6)56-37-33(51)30(48)31(49)34(57-37)35(52)54-7/h8,20-21,23-34,36-37,44-51H,9-19H2,1-7H3
• InChIKey: WAJOUXNLFBFQGG-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate (CID 162844819) is methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate is COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O.

What is the InChIKey of methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate?

The InChIKey is WAJOUXNLFBFQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68O15/c1-20-10-15-43(38(53)58-36-32(50)29(47)28(46)23(18-44)55-36)17-16-41(5)22(27(43)21(20)2)8-9-25-39(3)13-12-26(40(4,19-45)24(39)11-14-42(25,41)6)56-37-33(51)30(48)31(49)34(57-37)35(52)54-7/h8,20-21,23-34,36-37,44-51H,9-19H2,1-7H3.

What are the key properties of methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate?

methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate has a molecular weight of 825.00 g/mol, XLogP of 1.33, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 162844819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).