(2R,5R,8S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-diol

• ChemBase ID: 182623
• Molecular Formular: C22H36O3
• Molecular Mass: 348.51944
• Monoisotopic Mass: 348.26644501
• SMILES: [C@]12(C3C(C4[C@@](C(C5(OC5)C)CC4)(CC3)C)C[C@@H](C1C[C@@H](CC2)O)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(C1)[C@@H](O)CC1C2CC[C@]2(C1CCC2C1(C)CO1)C)C
• InChI: InChI=1S/C22H36O3/c1-20-8-6-13(23)10-17(20)18(24)11-14-15-4-5-19(22(3)12-25-22)21(15,2)9-7-16(14)20/h13-19,23-24H,4-12H2,1-3H3/t13-,14?,15?,16?,17?,18+,19?,20-,21+,22?/m1/s1
• InChIKey: ZQSQEUPUOWBSRX-CWYOESIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,8S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,8-diol
• IUPAC Traditional name: (2R,5R,8S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,8-diol

Database IDs

• PubChem SID: 164238533
• PubChem CID: 16395490

CALCULATED PROPERTIES

• Acid pKa: 14.751588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8660426
• LogD (pH = 7.4): 2.8660426
• Log P: 2.8660426
• Molar Refractivity: 98.1991 cm^3
• Polarizability: 39.53433 Å^3
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds