2-[(2R,13R,14S,15S)-5-(acetyloxy)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 185729
• Molecular Formular: C25H36O7
• Molecular Mass: 448.54914
• Monoisotopic Mass: 448.24610349
• SMILES: [C@]12([C@]([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)O)(C(=O)COC(=O)C)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C25H36O7/c1-14(26)31-13-22(29)25(30)21(28)12-20-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)19(18)8-10-24(20,25)4/h5,17-21,28,30H,6-13H2,1-4H3/t17?,18?,19?,20?,21-,23+,24+,25+/m1/s1
• InChIKey: OTLJDTMBQKLRPK-DYSUIHKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,13R,14S,15S)-5-(acetyloxy)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,13R,14S,15S)-5-(acetyloxy)-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164241639
• PubChem CID: 16396373

CALCULATED PROPERTIES

• Acid pKa: 11.762594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8240323
• LogD (pH = 7.4): 1.8240137
• Log P: 1.8240325
• Molar Refractivity: 116.5234 cm^3
• Polarizability: 46.520905 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds