CAS No.550-21-0,ISOTOCIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	550-21-0
Name:	ISOTOCIN

Formula:	C₄₁H₆₃N₁₁O₁₂S₂
Molecular Weight:	966.15
Synonyms:	Isotocin(9CI);Oxytocin, 4-serine-8-isoleucine- (7CI);3: PN:WO0178758 SEQID: 4 claimed protein;4-Serine-8-isoleucine oxytocin;Ichthyotocin;
Density:	1.277 g/cm³
Boiling Point:	1483.4 °C at 760 mmHg
Flash Point:	850.9 °C
Appearance:	White fluffy powder
PSA:	427.27000
LogP:	0.58280

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Specification

The Oxytocin,4-L-serine-8-L-isoleucine-, with CAS registry number 550-21-0, has the systematic name of 1-{[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(4-hydroxybenzyl)-10-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L- prolyl-L-isoleucylglycinamide. This chemical should be stored at the temperature of -15°C. And the chemical formula of this chemical is C₄₁H₆₃N₁₁O₁₂S₂.

Physical properties of Oxytocin,4-L-serine-8-L-isoleucine-: (1)ACD/LogP: -3.92; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.61; (4)ACD/LogD (pH 7.4): -3.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 23; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 275.4 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 242.8 cm³; (15)Molar Volume: 756.4 cm³; (16)Polarizability: 96.25×10^-24cm³; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.277 g/cm³; (19)Flash Point: 850.9 °C; (20)Enthalpy of Vaporization: 238.83 kJ/mol; (21)Boiling Point: 1483.4 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC1)Cc2ccc(O)cc2)[C@@H](C)CC)CO)CC(=O)N)CCC3)[C@@H](C)CC
(2)InChI: InChI=1/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33?/m0/s1
(3)InChIKey: XMINXPSYULINQV-WZONHCQSBC
(4)Std. InChI: InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33?/m0/s1
(5)Std. InChIKey: XMINXPSYULINQV-WZONHCQSSA-N