methyl (1R,9S,10S,12R,13E,16S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-17-carboxylate hydrochloride

• ChemBase ID: 203997
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: C12([C@H]3N4[C@H]([C@@H]5[C@@](C2O)(C3)c2c(N5)cccc2)C[C@@H]1/C(=C\C)/C4)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C12[C@@H]3C[C@]4(C2O)[C@@H]([C@H]2N3C/C(=C/C)/[C@H]1C2)Nc1c4cccc1.Cl
• InChI: InChI=1S/C21H24N2O3.ClH/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20;/h3-7,13,15-18,22,24H,8-10H2,1-2H3;1H/b11-3-;/t13-,15?,16+,17-,18?,20-,21?;/m1./s1
• InChIKey: PKELFGBPZIADTK-VRALAPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9S,10S,12R,13E,16S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-triene-17-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,9S,10S,12R,13E,16S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-triene-17-carboxylate hydrochloride

Database IDs

• PubChem SID: 164259907
• PubChem CID: 52993955

CALCULATED PROPERTIES

• Acid pKa: 13.848528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29033032
• LogD (pH = 7.4): 1.0574801
• Log P: 1.1964293
• Molar Refractivity: 98.8481 cm^3
• Polarizability: 38.117794 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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