10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C36H58O11 — CID 162867071

About 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162867071) has the molecular formula C36H58O11 and a molecular weight of 666.85 g/mol. Its IUPAC name is 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162867071
• Molecular Formula: C36H58O11
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(COC2OC(CO)C(O)C(O)C2O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1
• InChI: InChI=1S/C36H58O11/c1-31(18-46-29-27(42)26(41)25(40)22(16-37)47-29)10-12-36(30(44)45)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(39)28(43)33(3,17-38)23(32)8-9-35(24,34)5/h6,20-29,37-43H,7-18H2,1-5H3,(H,44,45)
• InChIKey: YCAFVPUWJHSDEU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162867071) is 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(COC2OC(CO)C(O)C(O)C2O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1.

What is the InChIKey of 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is YCAFVPUWJHSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O11/c1-31(18-46-29-27(42)26(41)25(40)22(16-37)47-29)10-12-36(30(44)45)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(39)28(43)33(3,17-38)23(32)8-9-35(24,34)5/h6,20-29,37-43H,7-18H2,1-5H3,(H,44,45).

What are the key properties of 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 666.85 g/mol, XLogP of 1.97, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162867071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).