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| CAS No.: | 103222-11-3 |
|---|---|
| Name: | VAPREOTIDE |
| Molecular Structure: | |
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| Formula: | C57H70N12O9S2 |
| Molecular Weight: | 1131.37 |
| Synonyms: | 1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane,cyclic peptide deriv.;BMY 41606;Octastatin;RC 160;RC 160 (protein);Vapreotide; |
| Density: | 1.4 g/cm3 |
| Boiling Point: | 1540.9 °C at 760 mmHg |
| Flash Point: | 885.7 °C |
| Safety: | 22-24/25 |
| PSA: | 401.24000 |
| LogP: | 6.53830 |
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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