(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

• ChemBase ID: 157117
• Molecular Formular: C31H52N2O5S
• Molecular Mass: 564.81998
• Monoisotopic Mass: 564.35969377
• SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C
• 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
• InChI: InChI=1S/C31H52N2O5S/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)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
• InChIKey: LLYYNOVSVPBRGV-MVNKZKPCSA-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
• IUPAC Traditional name: valnemulin
• Synonyms: Valnemulin; 沃尼妙林

Database IDs

• CAS Number: 101312-92-9
• PubChem SID: 162251254
• PubChem CID: 9850878

CALCULATED PROPERTIES

• 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
• Acid pKa: 14.363035
• H Acceptors: 5

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C31H52N2O5S

DETAILS

Sigma Aldrich - 32971

Application
Commission Regulation (EU) No 37/2010 of 22 December 2009 on pharmacologically active substances and their classification regarding maximum residue limits in foodstuffs of animal origin
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC