(14'S)-14'-methyl-2'-(2-methyl-1,3-dioxolan-2-yl)-17'-oxaspiro[1,3-dioxolane-2,11'-pentacyclo[14.2.1.01,5.06,15.09,14]nonadecane]-18'-one

• ChemBase ID: 191676
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: C123C(=O)OC(C4C(C1CCC2C1(OCCO1)C)CCC1[C@@]4(CCC2(C1)OCCO2)C)C3
• Canonical SMILES: O=C1OC2CC31C(CCC3C1(C)OCCO1)C1C2[C@@]2(C)CCC3(CC2CC1)OCCO3
• InChI: InChI=1S/C25H36O6/c1-22-7-8-24(29-11-12-30-24)13-15(22)3-4-16-17-5-6-19(23(2)27-9-10-28-23)25(17)14-18(20(16)22)31-21(25)26/h15-20H,3-14H2,1-2H3/t15?,16?,17?,18?,19?,20?,22-,25?/m0/s1
• InChIKey: SPCOYRJFXKKGPF-FXOWXHRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14'S)-14'-methyl-2'-(2-methyl-1,3-dioxolan-2-yl)-17'-oxaspiro[1,3-dioxolane-2,11'-pentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecane]-18'-one
• IUPAC Traditional name: (14'S)-14'-methyl-2'-(2-methyl-1,3-dioxolan-2-yl)-17'-oxaspiro[1,3-dioxolane-2,11'-pentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecane]-18'-one

Database IDs

• PubChem SID: 164247586
• PubChem CID: 16397706

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2621183
• LogD (pH = 7.4): 3.2621183
• Log P: 3.2621183
• Molar Refractivity: 112.1953 cm^3
• Polarizability: 45.256653 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds