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Vapreotide

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Name

Vapreotide

EINECS N/A
CAS No. 103222-11-3 Density 1.4 g/cm3
PSA 401.24000 LogP 6.53830
Solubility N/A Melting Point N/A
Formula C57H70N12O9S2 Boiling Point 1540.9 °C at 760 mmHg
Molecular Weight 1131.37 Flash Point 885.7 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 103222-11-3 (VAPREOTIDE) Hazard Symbols N/A
Synonyms

1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane,cyclic peptide deriv.;BMY 41606;Octastatin;RC 160;RC 160 (protein);Vapreotide;

 

Vapreotide Specification

The Vapreotide is an organic compound with the formula C57H70N12O9S2. The IUPAC name of this chemical is 10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide. With the CAS registry number 103222-11-3, it is also named as Sanvar IR. The classification codes are Analgesics; Antineoplastic; Antineoplastic Agents; Central Nervous System Agents; Peripheral Nervous System Agents; Sensory System Agents. In addition, people should not breathe dust of this chemical and should avoid contact with skin and eyes. Besides, this chemical must be stored at the temperature of −20°C.

The other characteristics of Vapreotide can be summarized as: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 21; (9)#H bond donors: 16; (10)#Freely Rotating Bonds: 21; (11)Polar Surface Area: 238.65 Å2; (12)Index of Refraction: 1.699; (13)Molar Refractivity: 310.82 cm3; (14)Molar Volume: 804.8 cm3; (15)Polarizability: 123.22×10-24 cm3; (16)Surface Tension: 81.7 dyne/cm; (17)Density: 1.4 g/cm3; (18)Flash Point: 885.7 °C; (19)Enthalpy of Vaporization: 247.42 kJ/mol; (20)Boiling Point: 1540.9 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C。

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(N)[C@@H](NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)CSSC2)Cc3ccc(O)cc3)Cc5c4ccccc4nc5)CCCCN)C(C)C)Cc7c6ccccc6nc7
2. InChI:InChI=1/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40-,43+,44+,45+,46-,47+,48+,49+/m1/s1
3. InChIKey:SWXOGPJRIDTIRL-DOUNNPEJBN

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