(2''R,3'R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6''-ene-5'',17''-dione

• ChemBase ID: 183419
• Molecular Formular: C23H30O6
• Molecular Mass: 402.4807
• Monoisotopic Mass: 402.20423868
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2C(=O)C[C@]2(C1CC[C@]12OCOC21OCOC2)C)C
• InChI: InChI=1S/C23H30O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h9,16-17,19H,3-8,10-13H2,1-2H3/t16?,17?,19?,20-,21-,22+,23?/m0/s1
• InChIKey: XFMPZUDTDPMMJQ-RTUCHCCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2''R,3'R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-ene-5'',17''-dione
• IUPAC Traditional name: (2''R,3'R,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-ene-5'',17''-dione

Database IDs

• PubChem SID: 164239329
• PubChem CID: 16395703

CALCULATED PROPERTIES

• Acid pKa: 18.529
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3054786
• LogD (pH = 7.4): 3.3054786
• Log P: 3.3054786
• Molar Refractivity: 103.3946 cm^3
• Polarizability: 41.44882 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds