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101312-92-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:157117 http://www.chembase.cn/molecule-157117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
valnemulin
Synonyms
Valnemulin
沃尼妙林
CAS Number
101312-92-9
PubChem SID
162251254
PubChem CID
9850878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32971 external link Add to cart Please log in.
Data Source Data ID
PubChem 9850878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.2456743 
LogD (pH = 7.4) 2.8274221  Log P 3.9686627 
Molar Refractivity 156.468 cm3 Polarizability 62.658833 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false  Acid pKa 14.363035 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C31H52N2O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32971 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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