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

C32H50O5 — CID 102117094

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

(4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 102117094) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 102117094
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12
• InChI: InChI=1S/C32H50O5/c1-19(33)37-22-18-31(8)23(29(6)12-11-24(34)28(4,5)25(22)29)10-9-20-21-17-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22-,23+,24-,25-,29+,30+,31+,32-/m0/s1
• InChIKey: ZORBIEXXHYHNFM-WOQHWZMKSA-N
• XLogP: 6.78
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 102117094) is (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)O[C@H]1C[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12.

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

The InChIKey is ZORBIEXXHYHNFM-WOQHWZMKSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(33)37-22-18-31(8)23(29(6)12-11-24(34)28(4,5)25(22)29)10-9-20-21-17-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22-,23+,24-,25-,29+,30+,31+,32-/m0/s1.

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

(4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 6.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 102117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).