3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C36H56O12 — CID 163010317

About 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 163010317) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 163010317
• Molecular Formula: C36H56O12
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.38
• IUPAC Name: 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(C(=O)O)C5CCC43C)C2C1(C)O
• InChI: InChI=1S/C36H56O12/c1-18-8-13-35(30(45)48-28-26(42)25(41)24(40)20(16-37)47-28)15-14-32(3)19(27(35)34(18,5)46)6-7-21-31(2)11-10-23(39)36(17-38,29(43)44)22(31)9-12-33(21,32)4/h6,18,20-28,37-42,46H,7-17H2,1-5H3,(H,43,44)
• InChIKey: KHLMVOJZIZANLU-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 163010317) is 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(C(=O)O)C5CCC43C)C2C1(C)O.

What is the InChIKey of 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is KHLMVOJZIZANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O12/c1-18-8-13-35(30(45)48-28-26(42)25(41)24(40)20(16-37)47-28)15-14-32(3)19(27(35)34(18,5)46)6-7-21-31(2)11-10-23(39)36(17-38,29(43)44)22(31)9-12-33(21,32)4/h6,18,20-28,37-42,46H,7-17H2,1-5H3,(H,43,44).

What are the key properties of 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 680.83 g/mol, XLogP of 1.50, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).