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

• ChemBase ID: 157617
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@H]([C@]3(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
• Canonical SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C
• InChI: InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1
• InChIKey: NBGQZFQREPIKMG-PONOSELZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
• IUPAC Traditional name: boswellic acid
• Synonyms: (3α,4β)-3-Hydroxyurs-12-en-23-oic acid; 3α-Hydroxyurs-12-en-24-oic acid; no translation; β-Boswellic acid

Database IDs

• CAS Number: 631-69-6
• MDL Number: MFCD04039448
• PubChem SID: 162251754
• PubChem CID: 168928

CALCULATED PROPERTIES

• Acid pKa: 4.5676003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6025105
• LogD (pH = 7.4): 3.8282661
• Log P: 6.581805
• Molar Refractivity: 133.698 cm^3
• Polarizability: 53.23124 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H48O3