3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C30H48O7 — CID 23132206

About 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 23132206) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 23132206
• Molecular Formula: C30H48O7
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.34
• IUPAC Name: 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O
• InChI: InChI=1S/C30H48O7/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(35)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-22(34)30(17,24(36)37)14-21(25)33/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)
• InChIKey: FRMJDUXGDCKLNQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 23132206) is 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O.

What is the InChIKey of 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is FRMJDUXGDCKLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O7/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(35)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-22(34)30(17,24(36)37)14-21(25)33/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37).

What are the key properties of 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 520.71 g/mol, XLogP of 3.12, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 23132206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).