methyl (1S,9S,14E,15S,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate hydrochloride

• ChemBase ID: 204826
• Molecular Formular: C22H27ClN2O4
• Molecular Mass: 418.91378
• Monoisotopic Mass: 418.16593503
• SMILES: [C@]123[C@]4(C([C@@H]5/C(=C\C)/CN([C@H]2C5)CC4)(C(=O)OC)CO3)c2c(N1C)ccc(c2)O.Cl
• Canonical SMILES: COC(=O)C12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@H]1/C(=C\C)/C2)c1cc(O)ccc1N4C.Cl
• InChI: InChI=1S/C22H26N2O4.ClH/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3;/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3;1H/b13-4-;/t15-,18?,20?,21-,22+;/m0./s1
• InChIKey: WEVNDXZXLNQKIU-VTULKJQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,9S,14E,15S,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0^1,^9.0^3,^8.0^9,^1^6.0^1^2,^1^9]icosa-3,5,7-triene-16-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1S,9S,14E,15S,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0^1,^9.0^3,^8.0^9,^1^6.0^1^2,^1^9]icosa-3,5,7-triene-16-carboxylate hydrochloride

Database IDs

• PubChem SID: 164260736
• PubChem CID: 52993969

CALCULATED PROPERTIES

• Acid pKa: 10.11042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9812918
• LogD (pH = 7.4): 2.386571
• Log P: 2.55214
• Molar Refractivity: 105.6496 cm^3
• Polarizability: 40.64312 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds