(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol

• ChemBase ID: 70520
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: [C@H]12[C@@](CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC[C@H]13)C)O)(C)C)C)C)(CC[C@H]2C(=C)C)CO
• Canonical SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol; (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosan-17-ol; (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol
• IUPAC Traditional name: betulin
• Synonyms: (1R,3AS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,1 1a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol; Lup-20(29)-ene-3β, 28-diol; BETULIN; Betulin; 20(29)-Lupene-3,28-diol; Lup-20(29)-ene-3b,28-diol; Lup-20(29)-ene-3β,28-diol; 白桦脂醇; 桦木脑

Database IDs

• CAS Number: 473-98-3
• EC Number: 207-475-5
• MDL Number: MFCD00016802
• PubChem SID: 162036235; 24892156
• PubChem CID: 72326
• CHEMBL: 23236
• Chemspider ID: 65272
• KEGG ID: C08618
• Wikipedia Title: Betulin

CALCULATED PROPERTIES

• Acid pKa: 18.849607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1672754
• LogD (pH = 7.4): 6.1672754
• Log P: 6.1672754
• Molar Refractivity: 132.683 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 256–257 °C; 256-257 °C(lit.); 256-257°C

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H371
• GHS Precautionary statements: P260
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (TLC); ≥98%; 95+%; 98.0
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H50O2

DETAILS

MP Biomedicals - 02101006

Crystalline

Sigma Aldrich - B9757

包装
1, 5 g in poly bottle