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Basic Information
CAS No.: 102805-45-8
Name: [D-P-CL-PHE(6),LEU(17)]-VASOACTIVE INTESTINAL PEPTIDE HUMAN, PORCINE, RAT
Molecular Structure:
Molecular Structure of 102805-45-8 ([D-P-CL-PHE(6),LEU(17)]-VASOACTIVE INTESTINAL PEPTIDE HUMAN, PORCINE, RAT)
Formula: C148H239ClN44O42
Molecular Weight: 3342.2
Synonyms: Vasoactiveintestinal octacosapeptide (pig), 6-(4-chloro-D-phenylalanine)-17-L-leucine-;(4-Cl-D-Phe(6),leu(17))vip;6-(4-Chloro-phe)-17-leu-vasoactive intestinal peptide;Cpl-vip;6-(4-Chlorophenylalanyl)-17-leucine-vip;Vip, 4-Cl-phe(6)-leu(17)-;
Density: 1.47±0.1 g/cm3(Predicted)
PSA: 1453.69000
LogP: 4.96910
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Specification

The systematic name of Vasoactive intestinaloctacosapeptide (swine), 6-(4-chloro-D-phenylalanine)-17-L-leucine- (9CI) is Vasoactive intestinal octacosapeptide (pig), 6-(4-chloro-D-phenylalanine)-17-L-leucine-. With the CAS registry number 102805-45-8, it is also named as 6-(4-Chlorophenylalanyl)-17-leucine-vip. The product's classification codes are Hormone antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists. Besides, this chemical is VIP receptor antagonist, which should be stored at -20 °C. In addition, its molecular formula is C148H239ClN44O42 and its molecular weight is 3342.2.

The other characteristics of Vasoactive intestinaloctacosapeptide (swine), 6-(4-chloro-D-phenylalanine)-17-L-leucine- (9CI) can be summarized as: (1)XLogP3-AA: -12.9; (2)H-Bond Donor: 51; (3)H-Bond Acceptor: 53; (4)Rotatable Bond Count: 114; (5)Tautomer Count: 1001; (6)Exact Mass: 3410.197156; (7)MonoIsotopic Mass: 3339.760706; (8)Topological Polar Surface Area: 1450; (9)Heavy Atom Count: 235; (10)Complexity: 7640.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)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(CC(C)C)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=C(C=C3)Cl)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N
(2)InChI: InChI=1S/C148H239ClN44O42/c1-19-75(14)116(144(233)184-98(55-72(8)9)132(221)175-94(119(158)208)60-109(155)201)191-141(230)107(67-195)188-136(225)103(62-111(157)203)181-133(222)97(54-71(6)7)178-134(223)99(57-81-35-41-85(198)42-36-81)179-126(215)89(29-21-24-48-151)170-124(213)90(30-22-25-49-152)173-142(231)114(73(10)11)189-120(209)76(15)167-129(218)95(52-69(2)3)176-128(217)93(45-46-108(154)200)172-123(212)88(28-20-23-47-150)169-125(214)91(31-26-50-164-147(159)160)171-131(220)96(53-70(4)5)177-127(216)92(32-27-51-165-148(161)162)174-145(234)117(78(17)196)192-138(227)100(58-82-37-43-86(199)44-38-82)180-135(224)102(61-110(156)202)182-137(226)105(64-113(206)207)186-146(235)118(79(18)197)193-139(228)101(56-80-33-39-83(149)40-34-80)185-143(232)115(74(12)13)190-121(210)77(16)168-130(219)104(63-112(204)205)183-140(229)106(66-194)187-122(211)87(153)59-84-65-163-68-166-84/h33-44,65,68-79,87-107,114-118,194-199H,19-32,45-64,66-67,150-153H2,1-18H3,(H2,154,200)(H2,155,201)(H2,156,202)(H2,157,203)(H2,158,208)(H,163,166)(H,167,218)(H,168,219)(H,169,214)(H,170,213)(H,171,220)(H,172,212)(H,173,231)(H,174,234)(H,175,221)(H,176,217)(H,177,216)(H,178,223)(H,179,215)(H,180,224)(H,181,222)(H,182,226)(H,183,229)(H,184,233)(H,185,232)(H,186,235)(H,187,211)(H,188,225)(H,189,209)(H,190,210)(H,191,230)(H,192,227)(H,193,228)(H,204,205)(H,206,207)(H4,159,160,164)(H4,161,162,165)
(3)InChIKey: BUTRVBZATBJGPP-UHFFFAOYSA-N