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

C28H44O3 — CID 142492675

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

(10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 142492675) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 142492675
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: CC1CCCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C4(C)CC[C@H](O)C3(C)C)C12
• InChI: InChI=1S/C28H44O3/c1-17-7-6-13-28(24(30)31)16-10-19-18(23(17)28)8-9-21-26(19,4)14-11-20-25(2,3)22(29)12-15-27(20,21)5/h8,17,19-23,29H,6-7,9-16H2,1-5H3,(H,30,31)/t17?,19?,20?,21?,22-,23?,26?,27?,28?/m0/s1
• InChIKey: QRXSNEYSIFCZSD-KTCJVEAHSA-N
• XLogP: 6.45
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.45
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 (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 142492675) is (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is CC1CCCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C4(C)CC[C@H](O)C3(C)C)C12.

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

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

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

(10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 428.66 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 142492675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).