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40077-57-4 structure

Vasoactive intestinaloctacosapeptide (swine)

CAS No.:40077-57-4
Molecular Weight:3326.78198
Molecular Formula:C147H237N43O43S (isomer)
1. Names and Identifiers
1.1 Synonyms

Dog VIP octacosapeptide Human VIP Human VIP (1-28) L-Aspartamide, L-histidyl-L-seryl-L-a-aspartyl-L-alanyl-L-valyl-L-phenylalanyl-L-threonyl-L-a-aspartyl-L-asparaginyl-L-tyrosyl-L-threonyl-L-arginyl-L-leucyl-L-arginyl-L-lysyl-L-glutaminyl-L-methionyl-L-alanyl-L-valyl-L-lysyl-L-lysyl-L-tyrosyl-L-leucyl-L-asparaginyl-L-seryl-L-isoleucyl-L-leucyl- Mouse VIP Pig vasoactive intestinal peptide Pig VIP Porcine VIP Porcinevasoactive intestinal peptide Rat vasoactive intestinal polypeptide Rat VIP Sheep VIP Vasoactive intestinal octacosapeptide (cattle) Vasoactive intestinal peptide (mouse) Vasoactive intestinal peptide (pig) Vasoactive intestinal peptide (porcine) Vasoactive intestinal polypeptide (human) Vasoactive intestinal polypeptide(rat) Vasoactive intestinaloctacosapeptide (goat) Vasoactiveintestinal octacosapeptide (pig) Vasoactiveintestinal octacosapeptide (rabbit) VIP (human) VIP, human, ovine, porcine, rat VIP, human, porcine, rat: VIP (28 amino acids)

1.2 Inchi
InChI=1/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1
1.4 Canonical Smiles
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)N
1.5 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)
[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=
C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]
(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H]
(C)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)
O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=
O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CN4)N
2. 3D Conformer
3. Properties
3.1 Appearance
powder
3.2 Storage temp
−20°C
4. Safety and Handling
4.1 Safety

WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:3326.78198g/mol
  • Molecular Formula:C147H237N43O43S
  • Exact Mass:3325.743469
  • Monoisotopic Mass:3324.740114
  • Complexity:7580
  • Rotatable Bond Count:115
  • Hydrogen Bond Donor Count:51
  • Hydrogen Bond Acceptor Count:50
  • Topological Polar Surface Area:1470
  • Heavy Atom Count:234
  • Defined Atom Stereocenter Count:31
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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