(2''R,3'R,15''S)-8''-formyl-5''-methoxy-2'',15''-dimethyldispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5'',7''-dien-17''-yl 2,2,2-trifluoroacetate

• ChemBase ID: 184893
• Molecular Formular: C27H33F3O8
• Molecular Mass: 542.5413296
• Monoisotopic Mass: 542.21275268
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CCC1C1C([C@@]3(C(=C(C1)C=O)C=C(CC3)OC)C)C(C2)OC(=O)C(F)(F)F)C
• Canonical SMILES: O=CC1=C2C=C(OC)CC[C@@]2(C2C(C1)C1CC[C@]3([C@]1(CC2OC(=O)C(F)(F)F)C)OCOC13COCO1)C
• InChI: InChI=1S/C27H33F3O8/c1-23-6-4-16(33-3)9-19(23)15(11-31)8-17-18-5-7-25(26(37-14-35-25)12-34-13-36-26)24(18,2)10-20(21(17)23)38-22(32)27(28,29)30/h9,11,17-18,20-21H,4-8,10,12-14H2,1-3H3/t17?,18?,20?,21?,23-,24-,25+,26?/m0/s1
• InChIKey: AZUQQHPTAMFSRK-GJIDGCNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2''R,3'R,15''S)-8''-formyl-5''-methoxy-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'',7''-dien-17''-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: (2''R,3'R,15''S)-8''-formyl-5''-methoxy-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'',7''-dien-17''-yl 2,2,2-trifluoroacetate

Database IDs

• PubChem SID: 164240803
• PubChem CID: 16396116

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.51348
• LogD (pH = 7.4): 3.51348
• Log P: 3.51348
• Molar Refractivity: 126.8513 cm^3
• Polarizability: 49.39526 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds