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Frag 17-23 /TB4

CAT: 1289-A033-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1289-A033-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
885340-08-9
Shipping Conditions
Ice Packs or Room Temperature

Chemical Information

Unii-qhk6Z47gtg
CAS Number885340-08-9
PubChem CID62707662
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Molecular FormulaC38H68N10O14
Molecular Weight889.0
XLogP-8.6
Topological Polar Surface Area414
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Heavy Atom Count62
Formal Charge0
Complexity1530
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C38H68N10O14/c1-19(2)18-27(42-22(5)51)35(58)44-23(10-6-8-16-39)32(55)43-24(11-7-9-17-40)33(56)47-30(20(3)49)36(59)45-25(13-15-29(53)54)34(57)48-31(21(4)50)37(60)46-26(38(61)62)12-14-28(41)52/h19-21,23-27,30-31,49-50H,6-18,39-40H2,1-5H3,(H2,41,52)(H,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,60)(H,47,56)(H,48,57)(H,53,54)(H,61,62)/t20-,21-,23+,24+,25+,26+,27+,30+,31+/m1/s1
InChIKey
ADKDNDYYIZUVCZ-ZQNQAVPYSA-N
Chemical Structure
2D Structure
2D structure of Unii-qhk6Z47gtg
CAS: 885340-08-9
CID: 62707662
Formula: C38H68N10O14
MW: 889.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight889.0
XLogP3-8.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Exact Mass888.49164688
Monoisotopic Mass888.49164688
Topological Polar Surface Area414 Ų
Heavy Atom Count62
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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