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RGD-4C

CAT: 0607-BA4601-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4601-1Size:1 mg
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CAS Number
332179-76-7
Form
A solid
Molecular Formula
C42H60N14O16S4
Molecular Weight
1145.27
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

RGD-4CTrifluoroacetate
CAS Number332179-76-7
PubChem CID71508107
IUPAC Name2-[(1R,4S,7R,12R,15S,18R,21S,27S)-7-[[(2S)-2-aminopropanoyl]amino]-15-benzyl-4-(carboxymethyl)-12-(carboxymethylcarbamoyl)-27-[3-(diaminomethylideneamino)propyl]-3,6,14,17,20,23,26,29-octaoxo-9,10,31,32-tetrathia-2,5,13,16,19,22,25,28-octazabicyclo[16.11.4]tritriacontan-21-yl]acetic acid
Molecular FormulaC42H60N14O16S4
Molecular Weight1145.3
XLogP-8.2
Topological Polar Surface Area595
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Heavy Atom Count76
Formal Charge0
Complexity2170
SMILES
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)O)CCCN=C(N)N)NC(=O)[C@@H](NC1=O)CC(=O)O)CC3=CC=CC=C3)C(=O)NCC(=O)O)N
InChI
InChI=1S/C42H60N14O16S4/c1-19(43)33(64)53-26-16-74-73-15-25(35(66)48-14-32(62)63)54-36(67)22(10-20-6-3-2-4-7-20)51-41(72)28-18-76-75-17-27(56-38(69)24(12-31(60)61)52-40(26)71)39(70)50-21(8-5-9-46-42(44)45)34(65)47-13-29(57)49-23(11-30(58)59)37(68)55-28/h2-4,6-7,19,21-28H,5,8-18,43H2,1H3,(H,47,65)(H,48,66)(H,49,57)(H,50,70)(H,51,72)(H,52,71)(H,53,64)(H,54,67)(H,55,68)(H,56,69)(H,58,59)(H,60,61)(H,62,63)(H4,44,45,46)/t19-,21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
DXIKEERYADAVLF-CFFDDJBSSA-N
Chemical Structure
2D Structure
2D structure of RGD-4CTrifluoroacetate
CAS: 332179-76-7
CID: 71508107
Formula: C42H60N14O16S4
MW: 1145.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1145.3
XLogP3-8.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Exact Mass1144.31945658
Monoisotopic Mass1144.31945658
Topological Polar Surface Area595 Ų
Heavy Atom Count76
Formal Charge0
Complexity2170
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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