(1''R,2''S,3'R,10''S,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5'',17''-dione

• ChemBase ID: 119632
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CCC1[C@H]1[C@H]([C@@]3(C(CC(=O)CC3)CC1)C)C(=O)C2)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1[C@H]2C(=O)C[C@]2(C1CC[C@]12OCOC21OCOC2)C)C
• InChI: InChI=1S/C23H32O6/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/h14,16-17,19H,3-13H2,1-2H3/t14?,16-,17?,19-,20-,21-,22+,23?/m0/s1
• InChIKey: ZQDVAXPMAQYWLD-ZIJBNNPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1''R,2''S,3'R,10''S,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]heptadecane]-5'',17''-dione
• IUPAC Traditional name: (1''R,2''S,3'R,10''S,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]heptadecane]-5'',17''-dione
• Synonyms: (1''R,2''S,3'R,10''S,15''S)-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-5'',17''-dione

Database IDs

• PubChem SID: 162107842
• PubChem CID: 16394614

CALCULATED PROPERTIES

• Acid pKa: 18.783787
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3513129
• LogD (pH = 7.4): 3.3513129
• Log P: 3.3513129
• Molar Refractivity: 102.5679 cm^3
• Polarizability: 41.695942 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds