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APL-1082

CAT: 0013-GTR19273086-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273086-02Size:50 mg
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Description
APL-1082 (exo-EVC-Exatecan) is a compound utilized in ADC synthesis, consisting of a drug-linker conjugate that includes Exatecan [ADC payload] and a linker.
CAS Number
2921735-93-3
Smiles
N (C (OC (C (NCCCCCN1C (=O) C=CC1=O) =O) C2=CC=C (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CCC (O) =O) NC (C) =O) =O) C (C) C) =O) CCCNC (N) =O) =O) C=C2) =O) [C@@H]3C4=C5C (C=6N (C5) C (=O) C7=C (C6) [C@] (CC) (O) C (=O) OC7) =NC=8C4=C (CC3) C (C) =C (F) C8
Molecular Formula
C60H70FN11O16
Molecular Weight
1220.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(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]carbamoyloxy]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS Number2921735-93-3
PubChem CID178421045
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(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]carbamoyloxy]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC60H70FN11O16
Molecular Weight1220.3
XLogP0.4
Topological Polar Surface Area393
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count27
Heavy Atom Count88
Formal Charge0
Complexity2820
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OC(C7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C)C(=O)NCCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C60H70FN11O16/c1-6-60(86)37-25-43-50-35(27-72(43)56(82)36(37)28-87-57(60)83)48-39(17-16-34-30(4)38(61)26-42(67-50)47(34)48)69-59(85)88-51(55(81)63-22-8-7-9-24-71-44(74)19-20-45(71)75)32-12-14-33(15-13-32)66-52(78)40(11-10-23-64-58(62)84)68-54(80)49(29(2)3)70-53(79)41(65-31(5)73)18-21-46(76)77/h12-15,19-20,25-26,29,39-41,49,51,86H,6-11,16-18,21-24,27-28H2,1-5H3,(H,63,81)(H,65,73)(H,66,78)(H,68,80)(H,69,85)(H,70,79)(H,76,77)(H3,62,64,84)/t39-,40-,41-,49-,51?,60-/m0/s1
InChIKey
IOWYTOVYVAHHQA-DFKZTNSISA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-1-[[(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]carbamoyloxy]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS: 2921735-93-3
CID: 178421045
Formula: C60H70FN11O16
MW: 1220.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1220.3
XLogP30.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count27
Exact Mass1219.49860335
Monoisotopic Mass1219.49860335
Topological Polar Surface Area393 Ų
Heavy Atom Count88
Formal Charge0
Complexity2820
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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