(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-({1-[(2R)-2-amino-3-methylbutanamido]-2-methylpropan-2-yl}sulfanyl)acetate hydrochloride

• ChemBase ID: 313005
• Molecular Formular: C31H53ClN2O5S
• Molecular Mass: 601.28092
• Monoisotopic Mass: 600.33637149
• SMILES: [C@@H]12[C@]3([C@H]([C@@H]([C@@](C[C@H]([C@]1(C)[C@@H](CC3)C)OC(=O)CSC(C)(CNC(=O)[C@@H](C(C)C)N)C)(C=C)C)O)C)CCC2=O.Cl
• Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3.Cl
• InChI: InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1
• InChIKey: MFBPRQKHDIVLOJ-AFFLPQGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^1,^8]tetradecan-6-yl 2-({1-[(2R)-2-amino-3-methylbutanamido]-2-methylpropan-2-yl}sulfanyl)acetate hydrochloride
• IUPAC Traditional name: valnemulin hydrochloride
• Synonyms: Valnemulin HCl

Database IDs

• CAS Number: 133868-46-9

CALCULATED PROPERTIES

• Acid pKa: 14.363035
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2456743
• LogD (pH = 7.4): 2.8274221
• Log P: 3.9686627
• Molar Refractivity: 156.468 cm^3
• Polarizability: 62.658833 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl