2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 207834
• Molecular Formular: C27H40O7
• Molecular Mass: 476.6023
• Monoisotopic Mass: 476.27740362
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@H](OC(=O)C)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H40O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h19-23H,6-15H2,1-5H3/t19-,20+,21+,22-,23-,25-,26-,27-/m0/s1
• InChIKey: SBURZDFPMKNMGZ-CZYYLBMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,5R,7S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164263744
• PubChem CID: 16401945

CALCULATED PROPERTIES

• Acid pKa: 15.600629
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.745641
• LogD (pH = 7.4): 3.745641
• Log P: 3.745641
• Molar Refractivity: 123.4634 cm^3
• Polarizability: 49.96288 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds