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Angiotensin I, diacetate (salt) (70937-97-2)

Identification
Name:Angiotensin I, diacetate (salt)
Synonyms:(Ile5)-Angiotensin I acetate;Angiotensin I, human;
CAS:70937-97-2
EINECS: 215-804-9
Molecular Formula: C62H89N17O14
Molecular Weight: 1296.48
InChI: InChI=1S/C16H12BrFN2O4/c1-19(15(21)9-17)14-7-6-10(20(23)24)8-12(14)16(22)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
Molecular Structure: (C62H89N17O14) (Ile5)-Angiotensin I acetate;Angiotensin I, human;
Properties
Density:1.43 g/cm3
Specification:

The Angiotensin I human acetate salt hydrate with the cas number 70937-97-2 is also called Angiotensin I, diacetate (salt). The systematic name is L-alpha-aspartyl-N~5~-(diaminomethylidene)-L-ornithyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanyl-L-histidyl-L-leucine. Its molecular formula is C62H89N17O14. The product's category is Peptide.

The properties of the chemical are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.49; (4)ACD/LogD (pH 7.4): 0.38; (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): 2.22; (9)#H bond acceptors: 31; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 39; (12)Polar Surface Area: 302.34 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 335.78 cm3; (15)Molar Volume: 901.1 cm3; (16)Polarizability: 133.11×10-24cm3; (17)Surface Tension: 61.2 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CCC/N=C(\N)N)C(C)C)Cc1ccc(O)cc1)[C@@H](C)CC)Cc2cncn2)CCC3)Cc 4ccccc4)Cc5cncn5)CC(C)C
(2)InChI: InChI=1/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
(3)InChIKey: ORWYRWWVDCYOMK-HBZPZAIKBH

Storage Temperature: −20°C
Safety Data
 

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