2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride

• ChemBase ID: 210208
• Molecular Formular: C23H34ClNO6
• Molecular Mass: 455.97216
• Monoisotopic Mass: 455.20746549
• 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)[C@H](C2)O)O)C.Cl
• Canonical SMILES: NCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C.Cl
• InChI: InChI=1S/C23H33NO6.ClH/c1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21;/h9,15-17,20,26,29H,3-8,10-12,24H2,1-2H3;1H/t15-,16-,17-,20+,21-,22-,23-;/m0./s1
• InChIKey: VNWIZXYGJMNNTO-BXYOYJPQSA-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]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride
• 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]heptadec-6-en-14-yl]-2-oxoethyl 2-aminoacetate hydrochloride

Database IDs

• PubChem SID: 164266118
• PubChem CID: 21155079

CALCULATED PROPERTIES

• Acid pKa: 12.606678
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6045182
• LogD (pH = 7.4): 0.67555857
• Log P: 0.792162
• Molar Refractivity: 109.9112 cm^3
• Polarizability: 43.66037 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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