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135690-47-0

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Basic Information
CAS No.: 135690-47-0
Name: RANATACHYKININ A
Molecular Structure:
Molecular Structure of 135690-47-0 (RANATACHYKININ A)
Formula: C60H92N16O15S
Molecular Weight: 1309.54
Synonyms: Ranatachykinin A;
Density: 1.45 g/cm3
PSA: 533.51000
LogP: 2.43510
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Specification

The Ranatachykinin A (9CI), with the CAS registry number of 135690-47-0, is also known as Ranatachykinin A. This chemical's molecular formula is C60H92N16O15S and molecular weight is 1309.54. What's more, its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-Amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Physical properties about the Ranatachykinin A (9CI) are: (1)ACD/LogP: 0.13 # of Rule of 5 Violations: 3; (2)#H bond acceptors: 31; (3)#H bond donors: 21; (4)#Freely Rotating Bonds: 43; (5)Polar Surface Area: 318.79 Å2; (6)Index of Refraction: 1.666; (7)Molar Refractivity: 333.9 cm3; (8)Molar Volume: 897.5 cm3; (9)Surface Tension: 64.7 dyne/cm; (10)Density: 1.45 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](N)CCCCN)CCC1)CO)CCC2)CC(=O)O)CCC/N=C(\N)N)Cc3ccccc3)Cc4ccc(O)cc 4)CC(C)C)CCSC
(2) InChI: InChI=1/C60H92N16O15S/c1-34(2)28-41(53(85)69-39(50(63)82)22-27-92-3)68-48(79)32-67-51(83)42(30-36-18-20-37(78)21-19-36)71-54(86)43(29-35-12-5-4-6-13-35)72-52(84)40(15-9-24-66-60(64)65)70-55(87)44(31-49(80)81)73-56(88)47-17-11-26-76(47)59(91)45(33-77)74-57(89)46-16-10-25-75(46)58(90)38(62)14-7-8-23-61/h4-6,12-13,18-21,34,38-47,77-78H,7-11,14-17,22-33,61-62H2,1-3H3,(H2,63,82)(H,67,83)(H,68,79)(H,69,85)(H,70,87)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,80,81)(H4,64,65,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1  
(3) InChIKey: CBWGJMUZXSIZFG-CIRMSXBNBA