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24730-31-2

24730-31-2 | Cyclo(L-α-aspartyl-D-leucyl-L-leucyl-3-hydroxy-13-methyltetradecanoyl-L-α-glutamyl-L-leucyl-D-leucyl-L-valyl)

CAS No: 24730-31-2 Catalog No: AG002P9B MDL No:

Product Description

Catalog Number:
AG002P9B
Chemical Name:
Cyclo(L-α-aspartyl-D-leucyl-L-leucyl-3-hydroxy-13-methyltetradecanoyl-L-α-glutamyl-L-leucyl-D-leucyl-L-valyl)
CAS Number:
24730-31-2
Molecular Formula:
C53H93N7O13
Molecular Weight:
1036.3446
IUPAC Name:
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
InChI:
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
InChI Key:
NJGWOFRZMQRKHT-WGVNQGGSSA-N
SMILES:
CC(CCCCCCCCCCCC(=O)N1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C(CC(=O)O)O)CC(C)C)CC(C)C)C(C)C)C
EC Number:
607-428-2

Properties

Complexity:
1800  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
1035.683g/mol
Formal Charge:
0
Heavy Atom Count:
73  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
1036.363g/mol
Monoisotopic Mass:
1035.683g/mol
Rotatable Bond Count:
24  
Topological Polar Surface Area:
305A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8  

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