(1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

C29H46O3 — CID 162885433

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

(1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 162885433) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 162885433
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C29H46O3/c1-17-11-14-29(25(31)32)16-15-27(5)19-9-10-22-26(3,4)23(30)12-13-28(22,6)20(19)7-8-21(27)24(29)18(17)2/h8,17-20,22-24,30H,7,9-16H2,1-6H3,(H,31,32)/t17-,18+,19+,20-,22-,23-,24-,27+,28-,29-/m1/s1
• InChIKey: LZAGCGQZQCAYEZ-SPLNTBABSA-N
• XLogP: 6.70
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.70
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 (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 162885433) is (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@@H]12.

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

The InChIKey is LZAGCGQZQCAYEZ-SPLNTBABSA-N. The full InChI is InChI=1S/C29H46O3/c1-17-11-14-29(25(31)32)16-15-27(5)19-9-10-22-26(3,4)23(30)12-13-28(22,6)20(19)7-8-21(27)24(29)18(17)2/h8,17-20,22-24,30H,7,9-16H2,1-6H3,(H,31,32)/t17-,18+,19+,20-,22-,23-,24-,27+,28-,29-/m1/s1.

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

(1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 442.68 g/mol, XLogP of 6.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aR,6aR,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-1,2,6a,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).