4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C39H60O12 — CID 163028674

About 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 163028674) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 163028674
• Molecular Formula: C39H60O12
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.41
• IUPAC Name: 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES: COC(=O)C1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(COC(C)=O)CCC3(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC21C
• InChI: InChI=1S/C39H60O12/c1-21(41)49-20-34(2)14-16-39(33(47)51-31-30(45)29(44)28(43)24(19-40)50-31)17-15-36(4)22(23(39)18-34)8-9-25-35(3)12-11-27(42)38(6,32(46)48-7)26(35)10-13-37(25,36)5/h8,23-31,40,42-45H,9-20H2,1-7H3
• InChIKey: BZXBDGTYMURYHW-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The IUPAC name of 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 163028674) is 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

What is the SMILES notation for 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The canonical SMILES for 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is COC(=O)C1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(COC(C)=O)CCC3(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC21C.

What is the InChIKey of 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The InChIKey is BZXBDGTYMURYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O12/c1-21(41)49-20-34(2)14-16-39(33(47)51-31-30(45)29(44)28(43)24(19-40)50-31)17-15-36(4)22(23(39)18-34)8-9-25-35(3)12-11-27(42)38(6,32(46)48-7)26(35)10-13-37(25,36)5/h8,23-31,40,42-45H,9-20H2,1-7H3.

What are the key properties of 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 720.90 g/mol, XLogP of 3.19, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-methyl 8a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-(acetyloxymethyl)-3-hydroxy-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 163028674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).