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MC-VA-PAB-Exatecan

CAT: 0607-BA2633-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2633-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2680543-57-9
Form
A solid
Molecular Formula
C50H54FN7O11
Molecular Weight
948.00
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

MC-VA-PAB-Exatecan
CAS Number2680543-57-9
PubChem CID162758574
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
Molecular FormulaC50H54FN7O11
Molecular Weight948.0
XLogP2.5
Topological Polar Surface Area243
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count69
Formal Charge0
Complexity2150
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C50H54FN7O11/c1-6-50(67)33-20-37-44-31(22-58(37)47(64)32(33)24-68-48(50)65)42-35(16-15-30-26(4)34(51)21-36(54-44)41(30)42)55-49(66)69-23-28-11-13-29(14-12-28)53-45(62)27(5)52-46(63)43(25(2)3)56-38(59)10-8-7-9-19-57-39(60)17-18-40(57)61/h11-14,17-18,20-21,25,27,35,43,67H,6-10,15-16,19,22-24H2,1-5H3,(H,52,63)(H,53,62)(H,55,66)(H,56,59)/t27-,35-,43-,50-/m0/s1
InChIKey
XGNNYZHNEVPQOR-HRNGGSBDSA-N
Chemical Structure
2D Structure
2D structure of MC-VA-PAB-Exatecan
CAS: 2680543-57-9
CID: 162758574
Formula: C50H54FN7O11
MW: 948.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight948.0
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass947.38653373
Monoisotopic Mass947.38653373
Topological Polar Surface Area243 Ų
Heavy Atom Count69
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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