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

C36H58O10 — CID 162842640

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

4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 162842640) has the molecular formula C36H58O10 and a molecular weight of 650.85 g/mol. Its IUPAC name is 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 162842640
• Molecular Formula: C36H58O10
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.40
• IUPAC Name: 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC1(C(=O)O)CCC2(CO)CCC3(CO)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C36H58O10/c1-31(2)23-8-11-34(5)24(33(23,4)10-9-25(31)46-29-28(42)27(41)26(40)22(17-37)45-29)7-6-20-21-16-32(3,30(43)44)12-13-35(21,18-38)14-15-36(20,34)19-39/h6,21-29,37-42H,7-19H2,1-5H3,(H,43,44)
• InChIKey: HFHHGAGIYCPWEJ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 162842640) is 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

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

The canonical SMILES for 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC1(C(=O)O)CCC2(CO)CCC3(CO)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

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

The InChIKey is HFHHGAGIYCPWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O10/c1-31(2)23-8-11-34(5)24(33(23,4)10-9-25(31)46-29-28(42)27(41)26(40)22(17-37)45-29)7-6-20-21-16-32(3,30(43)44)12-13-35(21,18-38)14-15-36(20,34)19-39/h6,21-29,37-42H,7-19H2,1-5H3,(H,43,44).

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

4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 650.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,6a-bis(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 162842640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).