(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 acetate

• ChemBase ID: 185799
• Molecular Formular: C32H52O3
• Molecular Mass: 484.75348
• Monoisotopic Mass: 484.39164552
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: CC(=O)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/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3/t21?,22?,23?,24?,25?,26?,29-,30+,31+,32?/m0/s1
• InChIKey: XFGCWXJSPYRAAG-CJKXVSAMSA-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 acetate
• 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 acetate

Database IDs

• PubChem SID: 164241709
• PubChem CID: 20975224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.977921
• LogD (pH = 7.4): 6.977921
• Log P: 6.977921
• Molar Refractivity: 139.9119 cm^3
• Polarizability: 56.75665 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds