5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

• ChemBase ID: 103215
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
• Canonical SMILES: CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
• InChIKey: WQLVFSAGQJTQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
• IUPAC Traditional name: diosgenin
• Synonyms: 5,20α,22α,25D-Spirosten-3β-ol; (25R)-5-Spirosten-3β-ol; 3β-Hydroxy-5-spirostene; DIOSGENIN

Database IDs

• CAS Number: 512-04-9
• EC Number: 208-134-3
• PubChem SID: 162090636
• PubChem CID: 234096

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.927305
• LogD (pH = 7.4): 4.927305
• Log P: 4.927305
• Molar Refractivity: 120.2659 cm^3
• Polarizability: 47.84818 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-205°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WH1450000

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02150966

Purity: ~98%
Crystalline