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Basic Information
CAS No.: 32908-73-9
Name: MAST CELL DEGRANULATING PEPTIDE
Molecular Structure:
Molecular Structure of 32908-73-9 (MAST CELL DEGRANULATING PEPTIDE)
Formula: C110H192N40O24S4
Molecular Weight: 2587.22
Synonyms: Mast cell degranulating peptide (honeybee);Mast Cell Degranulating Peptide;
Density: 1.50±0.1 g/cm3(Predicted)
PSA: 1170.06000
LogP: 6.11070
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Specification

The Peptide 401 is an organic compound with the formula C110H192N40O24S4. The systematic name of this chemical is MCD peptide. With the CAS registry number 32908-73-9, it is also named as Mast cell degranulating peptide.

Physical properties about Peptide 401 are: (1)XLogP3-AA: -8.4; (2)H-Bond Donor: 35; (3)H-Bond Acceptor: 34; (4)Rotatable Bond Count: 58; (5)Tautomer Count: 1001; (6)Exact Mass: 2586.394955; (7)MonoIsotopic Mass: 2585.3916; (8)Topological Polar Surface Area: 1160; (9)Heavy Atom Count: 178; (10)Complexity: 5670; (11)Undefined Atom StereoCenter Count: 27; (12)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCNC(=N)N)CC4C=NC=N4)C(C)C)C(C)CC)CCCCN)CC5C=NC=N5)C(C)CC)CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)N
(2)InChI: InChI=1S/C110H192N40O24S4/c1-11-58(7)83(118)103(169)136-66(30-17-22-38-113)94(160)142-77-53-176-175-51-75(89(155)128-50-82(153)131-64(28-15-20-36-111)90(156)138-71(88(119)154)46-80(116)151)144-106(172)85(59(8)12-2)147-95(161)67(31-18-23-39-114)132-92(158)68(33-25-41-126-109(120)121)135-100(166)78-54-178-177-52-76(143-96(162)74(47-81(117)152)140-101(77)167)99(165)134-65(29-16-21-37-112)91(157)133-69(34-26-42-127-110(122)123)93(159)139-72(44-62-48-124-55-129-62)97(163)146-84(57(5)6)104(170)149-87(61(10)14-4)105(171)137-70(32-19-24-40-115)108(174)150-43-27-35-79(150)102(168)141-73(45-63-49-125-56-130-63)98(164)148-86(60(9)13-3)107(173)145-78/h48-49,55-79,83-87H,11-47,50-54,111-115,118H2,1-10H3,(H2,116,151)(H2,117,152)(H2,119,154)(H,128,155)(H,131,153)(H,132,158)(H,133,157)(H,134,165)(H,135,166)(H,136,169)(H,137,171)(H,138,156)(H,139,159)(H,140,167)(H,141,168)(H,142,160)(H,143,162)(H,144,172)(H,145,173)(H,146,163)(H,147,161)(H,148,164)(H,149,170)(H4,120,121,126)(H4,122,123,127)
(3)InChIKey: QMBRLNFAEHGOLY-UHFFFAOYSA-N