(4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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

C37H52O5 — CID 171337441

About (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 171337441) has the molecular formula C37H52O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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: 171337441
• Molecular Formula: C37H52O5
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.38
• IUPAC Name: (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C37H52O5/c1-32(2)17-19-37(31(40)41)20-18-35(6)24(25(37)21-32)13-14-28-34(5)22-26(38)29(42-30(39)23-11-9-8-10-12-23)33(3,4)27(34)15-16-36(28,35)7/h8-13,25-29,38H,14-22H2,1-7H3,(H,40,41)/t25?,26-,27?,28?,29+,34+,35-,36-,37+/m1/s1
• InChIKey: HESKFWHAXWGBTO-HLRRFLFVSA-N
• XLogP: 8.07
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	8.07
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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 171337441) is (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 HESKFWHAXWGBTO-HLRRFLFVSA-N. The full InChI is InChI=1S/C37H52O5/c1-32(2)17-19-37(31(40)41)20-18-35(6)24(25(37)21-32)13-14-28-34(5)22-26(38)29(42-30(39)23-11-9-8-10-12-23)33(3,4)27(34)15-16-36(28,35)7/h8-13,25-29,38H,14-22H2,1-7H3,(H,40,41)/t25?,26-,27?,28?,29+,34+,35-,36-,37+/m1/s1.

What are the key properties of (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 576.82 g/mol, XLogP of 8.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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 171337441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).