2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-bis(acetyloxy)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 209264
• Molecular Formular: C28H42O7
• Molecular Mass: 490.62888
• Monoisotopic Mass: 490.29305368
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@H](OC(=O)C)CC3)CC1)C)CC2)C)(C(=O)COC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(OC(=O)C)[C@H](C)C[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
• InChI: InChI=1S/C28H42O7/c1-16-13-24-22-8-7-20-14-21(34-18(3)30)9-11-26(20,5)23(22)10-12-27(24,6)28(16,35-19(4)31)25(32)15-33-17(2)29/h16,20-24H,7-15H2,1-6H3/t16-,20+,21-,22-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: AQOASHLQGOCDTP-SVMUWVNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,5R,7S,10R,11S,13R,14R,15S)-5,14-bis(acetyloxy)-2,13,15-trimethyltetracyclo[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,13R,14R,15S)-5,14-bis(acetyloxy)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265174
• PubChem CID: 16402688

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.567516
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.110614
• LogD (pH = 7.4): 4.110614
• Log P: 4.110614
• Molar Refractivity: 127.935 cm^3
• Polarizability: 51.797234 Å^3
• Polar Surface Area: 95.97 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds