CAS No.120972-53-4,SARAFOTOXIN S6B Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120972-53-4
Name:	SARAFOTOXIN S6B

Formula:	C₁₁₀H₁₅₉N₂₇O₃₄S₅
Molecular Weight:	2563.93
Synonyms:	Sarafotoxin b;sarafotoxin 6b;
Density:	1.298 g/cm³
Boiling Point:	2570.1 °C at 760 mmHg
Flash Point:	1508.1 °C
PSA:	1121.31000
LogP:	3.20170

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Specification

The Sarafotoxin S6b (9CI), with the CAS registry number of 120972-53-4, is also known as Sarafotoxin S6b. It belongs to the product category of Endothelin Receptor. This chemical's molecular formula is C₁₁₀H₁₅₉N₂₇O₃₄S₅ and molecular weight is 2563.93. What's more, its systematic name is called (3S)-3-[[(2S)-5-Amino-2-[[(2S)-2-[[(1S, 4S, 7S, 10R, 13S, 16R, 19S, 22R, 25R, 28R, 31S, 36R, 39S, 42R, 45S)-31-amino-7, 22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10, 19-bis(carboxymethyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-45-isobutyl-16-(2-methylsulfanylethyl)-3, 6, 9, 12, 15, 18, 21, 24, 27, 30, 38, 41, 44, 47-tetradecaoxo-33, 34, 49, 50-tetrathia-2, 5, 8, 11, 14, 17, 20, 23, 26, 29, 37, 40, 43, 46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-4-[[(1S)-1-[[(1S, 2S)-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid. Besides, it should be stored at -20 °C.

Physical properties about Sarafotoxin S6b (9CI) are: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 61; (3)#H bond donors: 38; (4)#Freely Rotating Bonds: 57; (5)Polar Surface Area: 1121.31 Å²; (6)Index of Refraction: 1.562; (7)Molar Refractivity: 641.3 cm³; (8)Molar Volume: 1974.8 cm³; (9)Surface Tension: 53.4 dyne/cm; (10)Density: 1.298 g/cm³; (11)Flash Point: 1508.1 °C; (12)Enthalpy of Vaporization: 491.39 kJ/mol; (13)Boiling Point: 2570.1 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H]5CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)Cc6ccccc6)Cc7ccc(cc7)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)CCCCN)CC(=O)O)CCSC)C(C)O)CC(=O)O)CCCCN)CCC(=O)O)CO)N
(2) InChI: InChI=1/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(146)147)129-109(169)89(56(7)139)137-95(155)69(33-36-172-8)122-100(160)74(42-84(144)145)127-92(152)66(119-104(79)164)24-16-18-35-112/h10-14,19-22,25-28,45-46,52-56,63,65-81,87-89,116,138-140H,9,15-18,23-24,29-44,47-51,111-113H2,1-8H3,(H2,114,141)(H,115,117)(H,118,161)(H,119,164)(H,120,151)(H,121,159)(H,122,160)(H,123,165)(H,124,156)(H,125,157)(H,126,166)(H,127,152)(H,128,153)(H,129,169)(H,130,168)(H,131,150)(H,132,154)(H,133,158)(H,134,163)(H,135,162)(H,136,167)(H,137,155)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,170,171)/t55-,56?,63+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74?,75+,76-,77-,78+,79-,80+,81-,87-,88-,89-/m0/s1
(3) InChIKey: ZHRYDGYRZIWZPS-GWEIAKMOBU