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Mc-VC-PAB-SN38

CAT: 0607-BA2634-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2634-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1801838-28-7
Form
A solid
Molecular Formula
C51H58N8O13
Molecular Weight
991.05
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

Mc-VC-PAB-SN38
CAS Number1801838-28-7
PubChem CID146160908
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
Molecular FormulaC51H58N8O13
Molecular Weight991.1
XLogP2.9
Topological Polar Surface Area295
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Heavy Atom Count72
Formal Charge0
Complexity2190
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN6C(=O)C=CC6=O)C2=NC7=C1C=C(C=C7)O
InChI
InChI=1S/C51H58N8O13/c1-5-32-33-23-31(60)17-18-37(33)55-44-34(32)25-59-39(44)24-36-35(47(59)66)27-70-48(67)51(36,6-2)72-50(69)71-26-29-13-15-30(16-14-29)54-45(64)38(11-10-21-53-49(52)68)56-46(65)43(28(3)4)57-40(61)12-8-7-9-22-58-41(62)19-20-42(58)63/h13-20,23-24,28,38,43,60H,5-12,21-22,25-27H2,1-4H3,(H,54,64)(H,56,65)(H,57,61)(H3,52,53,68)/t38-,43-,51-/m0/s1
InChIKey
CNDJKXYZKSJFNL-XLPKKHSNSA-N
Chemical Structure
2D Structure
2D structure of Mc-VC-PAB-SN38
CAS: 1801838-28-7
CID: 146160908
Formula: C51H58N8O13
MW: 991.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.1
XLogP32.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Exact Mass990.41233393
Monoisotopic Mass990.41233393
Topological Polar Surface Area295 Ų
Heavy Atom Count72
Formal Charge0
Complexity2190
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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