(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase ID: 129622
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: O=C(O)[C@]1([C@H]2CC[C@]34C[C@](O)(C(=C)C3)CC[C@H]4[C@]2(C)CCC1)C
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C
• InChI: InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1
• InChIKey: QFVOYBUQQBFCRH-VQSWZGCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC Traditional name: steviol
• Synonyms: Hydroxydehydrostevic acid; 13-Hydroxykaurenoic acid; ent-13-Hydroxy-kauran-16-en-19-oic acid; Steviol

Database IDs

• CAS Number: 471-80-7
• PubChem SID: 162223912
• PubChem CID: 452967
• CHEMBL: 444122
• Chemspider ID: 398979
• Unique Ingredient Identifier: 4741LYX6RT
• Wikipedia Title: Steviol

CALCULATED PROPERTIES

• Acid pKa: 4.704006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7888951
• LogD (pH = 7.4): 1.0111245
• Log P: 3.648531
• Molar Refractivity: 88.8917 cm^3
• Polarizability: 35.538048 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true