(2R,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol hydrate

• ChemBase ID: 295900
• Molecular Formular: C28H46O2
• Molecular Mass: 414.66364
• Monoisotopic Mass: 414.34978071
• SMILES: O.C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC1C2=CC=C2[C@@]1(CC[C@@H](C2)O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC=C3C2CC[C@]2(C3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C.O
• InChI: InChI=1S/C28H44O.H2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6;/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3;1H2/b8-7+;/t19-,20+,22-,24+,25?,26?,27-,28+;/m0./s1
• InChIKey: VXBJPWSNXFEUGJ-BNIHTCAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,9-dien-5-ol hydrate
• IUPAC Traditional name: (2R,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,9-dien-5-ol hydrate
• Synonyms: Provitamin D2; Ergosterol hydrate; 麦角甾醇水合物

Database IDs

• CAS Number: 57-87-4
• EC Number: 200-352-7
• MDL Number: MFCD00003623
• Merck Index: 143659
• PubChem SID: 180681431
• PubChem CID: 73995071

CALCULATED PROPERTIES

• Acid pKa: 18.270805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6324067
• LogD (pH = 7.4): 6.632407
• Log P: 6.632407
• Molar Refractivity: 127.1317 cm^3
• Polarizability: 49.356697 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-160°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28
• Safety Statements: 20-28-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 96% (dry wt.), cont. up to ca 6% water