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50-57-7 structure

Vasopressin,8-L-lysine-

Iupac Name:(2R)-N-[(2R)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4S,7S,10S,13R,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CAS No.:50-57-7
EINECS(EC#): 200-050-5
Molecular Weight:1056.225
Molecular Formula:C46H65N13O12S2 (isomer)
1. Names and Identifiers
1.1 Synonyms

[8-Lysine]vasopressin [lys8]-vasopressin 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-10-propionamide,19-amino-4-[2-[[5-amino-1-[(carbamoylmethyl)carbamoyl]pentyl]carbamoyl]-1-pyrrolidinylcarbonyl]-13-benzyl-7-(carbamoylmethyl)-16-p-hydroxybenzyl-6,9,12,15,18-pentaoxo-(6CI) 3-(Phenylalanine)-8-lysine oxytocin 8-L-Lysine vasopressin AKOS024457344 Diapid L-Lysinevasopressin lvp Lypressin Lysine pitressin Lysine vasopressin Lysine-ADH Lysylvasopressin Oxytocin,3-(L-phenylalanine)-8-L-lysine- Postacton Syntopressin Vasophysin Vasopressin-8-lysine

1.2 Inchi
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30+,31+,32-,33+,34-,35-/m1/s1
1.3 InChkey
BJFIDCADFRDPIO-KQZFXNKUSA-N
1.4 Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N
2. 3D Conformer
3. Properties
3.1 Appearance
White powder
3.2 Density
1.31
3.3 Boiling Point
1610.4 °C at 760 mmHg
3.4 Refractive Index
1.58
3.5 Flash Point
927.7 °C
3.6 Storage temp
−20°C
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R20
4.3 Safety Statements
S36
4.4 Safety
Hazard Codes:Xn
Risk Statements:20
20:Harmful by inhalation
Safety Statements:36
36:Wear suitable protective clothing
WGK Germany:3
4.5 Specification

Safety Statements:36
36:Wear suitable protective clothing
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Precursor and Product
product :
63-91-2
63-91-2
60-18-4
60-18-4
7. Computational chemical data
  • Molecular Weight:1056.225g/mol
  • Molecular Formula:C46H65N13O12S2
  • Compound Is Canonicalized:True
  • Exact Mass:1055.432
  • Monoisotopic Mass:1055.432
  • Complexity:1960
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:13
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:476A^2
  • Heavy Atom Count:73
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASwBoPAAgCI AiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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