2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride

• ChemBase ID: 210813
• Molecular Formular: C23H34ClNO5
• Molecular Mass: 439.97276
• Monoisotopic Mass: 439.21255087
• SMILES: [C@]12([C@@](C(=O)COC(=O)CN)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C.Cl
• Canonical SMILES: NCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C.Cl
• InChI: InChI=1S/C23H33NO5.ClH/c1-21-8-5-15(25)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(26)13-29-20(27)12-24;/h11,16-18,28H,3-10,12-13,24H2,1-2H3;1H/t16-,17+,18+,21+,22+,23+;/m1./s1
• InChIKey: WUPCWSUORKEFJM-JTGXJTHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride

Database IDs

• PubChem SID: 164266723
• PubChem CID: 52994109

CALCULATED PROPERTIES

• Acid pKa: 12.613342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7042466
• LogD (pH = 7.4): 1.9843234
• Log P: 2.1009269
• Molar Refractivity: 108.3187 cm^3
• Polarizability: 43.01295 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds