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

C37H52O6 — CID 10257884

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

(4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 10257884) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 10257884
• Molecular Formula: C37H52O6
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.38
• IUPAC Name: (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](O)[C@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)C2C1
• InChI: InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(39)24(43-30(40)22-8-10-23(38)11-9-22)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25+,27+,28?,29-,34+,35-,36+,37-/m1/s1
• InChIKey: QNPDXTIZTMEDPN-XOGBFOMGSA-N
• XLogP: 7.77
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid (CID 10257884) is (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](O)[C@H](OC(=O)c6ccc(O)cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)C2C1.

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

The InChIKey is QNPDXTIZTMEDPN-XOGBFOMGSA-N. The full InChI is InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(39)24(43-30(40)22-8-10-23(38)11-9-22)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25+,27+,28?,29-,34+,35-,36+,37-/m1/s1.

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

(4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 592.82 g/mol, XLogP of 7.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 10257884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).