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

• ChemBase ID: 130616
• Molecular Formular: C30H46O4
• Molecular Mass: 470.68384
• Monoisotopic Mass: 470.33960995
• SMILES: CC1([C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@@H]2C[C@](CC1)(C(=O)O)C)C)C)C)C)O)C
• Canonical SMILES: O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1
• InChIKey: MPDGHEJMBKOTSU-PMTKVOBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC Traditional name: (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
• Synonyms: 3β-Hydroxy-11-oxo-18α,20β-olean-12-en-29-oic acid; 18α-Glycyrrhetinic acid; 18α-甘草次酸

Database IDs

• CAS Number: 1449-05-4
• EC Number: 215-907-9
• MDL Number: MFCD00064897
• PubChem SID: 24895341; 162224894
• PubChem CID: 73398

CALCULATED PROPERTIES

• Acid pKa: 4.4443316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.940498
• LogD (pH = 7.4): 3.1778886
• Log P: 6.031328
• Molar Refractivity: 134.2685 cm^3
• Polarizability: 53.29785 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RK0190000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - G8503

Frequently Asked Questions
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包装
1 g in poly bottle
250 mg in poly bottle