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

• ChemBase ID: 206244
• Molecular Formular: C22H34ClNO5
• Molecular Mass: 427.96206
• Monoisotopic Mass: 427.21255087
• SMILES: [C@]123[C@H]4C([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)O.Cl
• Canonical SMILES: CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)C([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C.Cl
• InChI: InChI=1S/C22H33NO5.ClH/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22;/h11-18,24,26H,4-10H2,1-3H3;1H/t11-,12?,13-,14?,15?,16+,17?,18+,20-,21+,22-;/m0./s1
• InChIKey: CCLWJDSXZDMXGA-ITROXBRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262154
• PubChem CID: 52993999

CALCULATED PROPERTIES

• Acid pKa: 13.836339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1697469
• LogD (pH = 7.4): -2.1436229
• Log P: 0.27460468
• Molar Refractivity: 101.6174 cm^3
• Polarizability: 41.140057 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds