(1R,2R,5R,7R,8R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one hydrochloride

• ChemBase ID: 207378
• Molecular Formular: C22H32ClNO3
• Molecular Mass: 393.94738
• Monoisotopic Mass: 393.20707157
• SMILES: [C@@]123C4C([C@@]56[C@H]1CC(=O)[C@H](C(=C)[C@H]5O)C6)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)C.Cl
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@]34C1C(C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O.Cl
• InChI: InChI=1S/C22H31NO3.ClH/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22;/h12-13,15-19,25-26H,2,4-10H2,1,3H3;1H/t12-,13?,15?,16-,17+,18?,19-,20+,21+,22+;/m1./s1
• InChIKey: OBBXHDIDARFQEV-RJIQSVALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7R,8R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-4-one hydrochloride
• IUPAC Traditional name: (1R,2R,5R,7R,8R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-4-one hydrochloride

Database IDs

• PubChem SID: 164263288
• PubChem CID: 52994020

CALCULATED PROPERTIES

• Acid pKa: 13.549812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3924747
• LogD (pH = 7.4): -0.9346225
• Log P: 0.91640055
• Molar Refractivity: 98.7634 cm^3
• Polarizability: 39.474228 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds