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PMX-53

CAT: 0607-BA5879-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5879-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
219639-75-5
Form
A solid
Molecular Formula
C47H65N11O7
Molecular Weight
896.09
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

Pmx-53
CAS Number219639-75-5
PubChem CID6918468
IUPAC Name(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
Molecular FormulaC47H65N11O7
Molecular Weight896.1
XLogP3.3
Topological Polar Surface Area275
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1680
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N
InChI
InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
InChIKey
YOKBGCTZYPOSQM-HPSWDUTRSA-N
Chemical Structure
2D Structure
2D structure of Pmx-53
CAS: 219639-75-5
CID: 6918468
Formula: C47H65N11O7
MW: 896.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.1
XLogP33.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass895.50684345
Monoisotopic Mass895.50684345
Topological Polar Surface Area275 Ų
Heavy Atom Count65
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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