(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol

C29H48O4 — CID 142319365

About (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol

(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol (PubChem CID 142319365) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol.

Molecular Properties

• Compound Name: (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol
• PubChem CID: 142319365
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol
• SMILES: CO.C[C@@H]1C2CCC3(C)C(CC=C4C5[C@@H](C)CCC[C@]5(C(=O)O)CC[C@]43C)C2(C)CC[C@H]1O
• InChI: InChI=1S/C28H44O3.CH4O/c1-17-7-6-12-28(24(30)31)16-15-26(4)20(23(17)28)8-9-22-25(3)13-11-21(29)18(2)19(25)10-14-27(22,26)5;1-2/h8,17-19,21-23,29H,6-7,9-16H2,1-5H3,(H,30,31);2H,1H3/t17-,18+,19?,21+,22?,23?,25?,26+,27?,28-;/m0./s1
• InChIKey: NECHENBEAFTLTR-GOSOFQERSA-N
• XLogP: 6.06
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol?

The IUPAC name of (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol (CID 142319365) is (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol.

What is the SMILES notation for (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol?

The canonical SMILES for (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol is CO.C[C@@H]1C2CCC3(C)C(CC=C4C5[C@@H](C)CCC[C@]5(C(=O)O)CC[C@]43C)C2(C)CC[C@H]1O.

What is the InChIKey of (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol?

The InChIKey is NECHENBEAFTLTR-GOSOFQERSA-N. The full InChI is InChI=1S/C28H44O3.CH4O/c1-17-7-6-12-28(24(30)31)16-15-26(4)20(23(17)28)8-9-22-25(3)13-11-21(29)18(2)19(25)10-14-27(22,26)5;1-2/h8,17-19,21-23,29H,6-7,9-16H2,1-5H3,(H,30,31);2H,1H3/t17-,18+,19?,21+,22?,23?,25?,26+,27?,28-;/m0./s1.

What are the key properties of (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol?

(1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol has a molecular weight of 460.70 g/mol, XLogP of 6.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,6aS,9R,10R)-10-hydroxy-1,6a,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;methanol is sourced from PubChem (CID 142319365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).