(1S,2R,3S,6S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl benzoate hydrochloride

• ChemBase ID: 204710
• Molecular Formular: C29H38ClNO6
• Molecular Mass: 532.06812
• Monoisotopic Mass: 531.23876562
• SMILES: [C@]123[C@H]4[C@@H]([C@@]5([C@@H]6[C@H]2C[C@@H](OC6=O)CC5)O)[C@H]([C@@H]1[C@](CN4CC)(CC[C@@H]3OC)C)OC(=O)c1ccccc1.Cl
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H]([C@H]([C@H]23)OC(=O)c1ccccc1)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2)OC.Cl
• InChI: InChI=1S/C29H37NO6.ClH/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16;/h5-9,17-24,33H,4,10-15H2,1-3H3;1H/t17-,18?,19-,20?,21-,22+,23?,24+,27-,28+,29-;/m0./s1
• InChIKey: WHHHRTGSHULSBW-LVZWNRHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,6S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^2,^6.0^1,^1^1.0^3,^9.0^1^4,^1^8]icosan-19-yl benzoate hydrochloride
• IUPAC Traditional name: (1S,2R,3S,6S,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1^2,^6.0^1,^1^1.0^3,^9.0^1^4,^1^8]icosan-19-yl benzoate hydrochloride

Database IDs

• PubChem SID: 164260620
• PubChem CID: 52993965

CALCULATED PROPERTIES

• Acid pKa: 13.938497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6932034
• LogD (pH = 7.4): 0.18778342
• Log P: 2.7699046
• Molar Refractivity: 131.4394 cm^3
• Polarizability: 52.676586 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds