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

C30H48O3 — CID 10789992

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

(4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 10789992) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 10789992
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C30H48O3/c1-25(2)14-15-29(24(32)33)16-17-30(19-31)20(21(29)18-25)8-9-23-27(5)12-7-11-26(3,4)22(27)10-13-28(23,30)6/h8,21-23,31H,7,9-19H2,1-6H3,(H,32,33)/t21?,22?,23-,27+,28-,29+,30+/m1/s1
• InChIKey: KHHWCBRVDQLTHB-RSJNVUIYSA-N
• XLogP: 7.24
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 10789992) is (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-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 (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is KHHWCBRVDQLTHB-RSJNVUIYSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)14-15-29(24(32)33)16-17-30(19-31)20(21(29)18-25)8-9-23-27(5)12-7-11-26(3,4)22(27)10-13-28(23,30)6/h8,21-23,31H,7,9-19H2,1-6H3,(H,32,33)/t21?,22?,23-,27+,28-,29+,30+/m1/s1.

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

(4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 10789992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).