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

• ChemBase ID: 104625
• Molecular Formular: C27H43NO2
• Molecular Mass: 413.63582
• Monoisotopic Mass: 413.32937962
• SMILES: CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
• Canonical SMILES: CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C
• InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
• InChIKey: KWVISVAMQJWJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-16-ol
• IUPAC Traditional name: solassodine
• Synonyms: Solasod-5-en-3β-ol; SOLASODINE

Database IDs

• CAS Number: 126-17-0
• EC Number: 204-774-2
• PubChem SID: 162092221
• PubChem CID: 5250

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4317597
• LogD (pH = 7.4): 2.4982748
• Log P: 4.6098776
• Molar Refractivity: 121.9468 cm^3
• Polarizability: 48.692955 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WF1300000

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02156634

Purity: 95%
Crystalline