2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 208489
• Molecular Formular: C28H39NO8
• Molecular Mass: 517.61116
• Monoisotopic Mass: 517.26756721
• SMILES: [C@]12([C@@](C(=O)COC(=O)CNC(=O)OC(C)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(CNC(=O)OC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C28H39NO8/c1-25(2,3)37-24(34)29-14-22(33)36-15-21(32)28(35)11-9-19-18-7-6-16-12-17(30)8-10-26(16,4)23(18)20(31)13-27(19,28)5/h8,10,12,18-20,23,31,35H,6-7,9,11,13-15H2,1-5H3,(H,29,34)/t18-,19-,20-,23+,26-,27-,28-/m0/s1
• InChIKey: IACALMMWQADCHJ-YYBXSYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164264399
• PubChem CID: 14885102

CALCULATED PROPERTIES

• Acid pKa: 12.522219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2820828
• LogD (pH = 7.4): 2.2820797
• Log P: 2.2820828
• Molar Refractivity: 135.8775 cm^3
• Polarizability: 53.038704 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds