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DCG04

CAT: 0926-PMA26342-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-PMA26342-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
314263-42-8
MDL Number
MFCD10687085
Smiles
C1=CC (=CC (=C1) Cl) C#CC (F) (F) F
Molecular Formula
C43H66N8O11S
Molecular Weight
903.1 g/mol
Controlled
No

Chemical Information

CID 71296083
CAS Number314263-42-8
PubChem CID71296083
IUPAC Nameethyl 3-[[(2S)-1-[[(2S)-1-[[6-[[(2S)-1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
Molecular FormulaC43H66N8O11S
Molecular Weight903.1
XLogP1.8
Topological Polar Surface Area314
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count30
Heavy Atom Count63
Formal Charge0
Complexity1560
SMILES
CCOC(=O)C1C(O1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C(=O)N
InChI
InChI=1S/C43H66N8O11S/c1-4-61-42(59)37-36(62-37)41(58)49-29(22-25(2)3)40(57)48-30(23-26-16-18-27(52)19-17-26)39(56)46-21-10-5-6-15-34(54)47-28(38(44)55)12-9-11-20-45-33(53)14-8-7-13-32-35-31(24-63-32)50-43(60)51-35/h16-19,25,28-32,35-37,52H,4-15,20-24H2,1-3H3,(H2,44,55)(H,45,53)(H,46,56)(H,47,54)(H,48,57)(H,49,58)(H2,50,51,60)/t28-,29-,30-,31?,32?,35?,36?,37?/m0/s1
InChIKey
MHOVYDVXSWUHAZ-NNBHGYTGSA-N
Chemical Structure
2D Structure
2D structure of CID 71296083
CAS: 314263-42-8
CID: 71296083
Formula: C43H66N8O11S
MW: 903.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight903.1
XLogP31.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count30
Exact Mass902.45717612
Monoisotopic Mass902.45717612
Topological Polar Surface Area314 Ų
Heavy Atom Count63
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-D195170-100MGDCG04
HY-101779ADCG04 isomer-1

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