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MC-GGFG-DX8951

CAT: 0926-APC41829-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-APC41829-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1600418-29-8
Smiles
CCC1 (C2=C (COC1=O) C (=O) N3CC4=C5C (CCC6=C5C (=CC (=C6C) F) N=C4C3=C2) NC (=O) CNC (=O) C (CC7=CC=CC=C7) NC (=O) CNC (=O) CNC (=O) CCCCCN8C (=O) C=CC8=O) O
Molecular Formula
C49H51FN8O11
Molecular Weight
947 g/mol
Controlled
No

Chemical Information

MC-GGFG-Exatecan
CAS Number1600418-29-8
PubChem CID118567450
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[(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]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
Molecular FormulaC49H51FN8O11
Molecular Weight947.0
XLogP0.3
Topological Polar Surface Area263
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count69
Formal Charge0
Complexity2170
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C49H51FN8O11/c1-3-49(68)31-19-36-45-29(24-58(36)47(66)30(31)25-69-48(49)67)44-33(14-13-28-26(2)32(50)20-34(56-45)43(28)44)54-40(62)23-53-46(65)35(18-27-10-6-4-7-11-27)55-39(61)22-52-38(60)21-51-37(59)12-8-5-9-17-57-41(63)15-16-42(57)64/h4,6-7,10-11,15-16,19-20,33,35,68H,3,5,8-9,12-14,17-18,21-25H2,1-2H3,(H,51,59)(H,52,60)(H,53,65)(H,54,62)(H,55,61)/t33-,35-,49-/m0/s1
InChIKey
XEKFDUNPKACYAY-SODISJPWSA-N
Chemical Structure
2D Structure
2D structure of MC-GGFG-Exatecan
CAS: 1600418-29-8
CID: 118567450
Formula: C49H51FN8O11
MW: 947.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.0
XLogP30.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass946.36613263
Monoisotopic Mass946.36613263
Topological Polar Surface Area263 Ų
Heavy Atom Count69
Formal Charge0
Complexity2170
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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