(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl 2,2,2-trifluoroacetate

• ChemBase ID: 187261
• Molecular Formular: C32H49F3O3
• Molecular Mass: 538.7248696
• Monoisotopic Mass: 538.36338009
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C(F)(F)F)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C(C(F)(F)F)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C32H49F3O3/c1-26(2)14-16-31-17-15-29(6)19(23(31)24(26)37-18-31)8-9-21-28(5)12-11-22(38-25(36)32(33,34)35)27(3,4)20(28)10-13-30(21,29)7/h19-24H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,28-,29+,30+,31?/m0/s1
• InChIKey: PADGYJZYTIBEJC-OSGHGBENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: (4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,2-trifluoroacetate

Database IDs

• PubChem SID: 164243171
• PubChem CID: 16396776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.1102495
• LogD (pH = 7.4): 8.1102495
• Log P: 8.1102495
• Molar Refractivity: 140.9221 cm^3
• Polarizability: 55.893463 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds