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SC-VC-PAB-DM1

CAT: 0607-BA2704-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2704-1Size:1 mg
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CAS Number
2259318-47-1
Form
A solid
Molecular Formula
C61H82ClN9O19
Molecular Weight
1280.81
Shipping Conditions
Blue ice
Storage Conditions
4°C.

Chemical Information

SC-VC-Pab-DM1
CAS Number2259318-47-1
PubChem CID139600301
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
Molecular FormulaC61H82ClN9O19
Molecular Weight1280.8
XLogP2.2
Topological Polar Surface Area372
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Heavy Atom Count90
Formal Charge0
Complexity2660
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCC(=O)ON6C(=O)CCC6=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C61H82ClN9O19/c1-33(2)52(67-46(72)18-11-12-19-50(76)90-71-47(73)24-25-48(71)74)55(78)66-40(16-14-26-64-57(63)80)54(77)65-39-22-20-37(21-23-39)32-86-59(82)69(7)36(5)56(79)88-45-30-49(75)70(8)41-28-38(29-42(84-9)51(41)62)27-34(3)15-13-17-44(85-10)61(83)31-43(87-58(81)68-61)35(4)53-60(45,6)89-53/h13,15,17,20-23,28-29,33,35-36,40,43-45,52-53,83H,11-12,14,16,18-19,24-27,30-32H2,1-10H3,(H,65,77)(H,66,78)(H,67,72)(H,68,81)(H3,63,64,80)/b17-13+,34-15+/t35-,36+,40+,43+,44-,45+,52+,53+,60+,61+/m1/s1
InChIKey
LXJMPVKQZDSAAC-OGMVYAKQSA-N
Chemical Structure
2D Structure
2D structure of SC-VC-Pab-DM1
CAS: 2259318-47-1
CID: 139600301
Formula: C61H82ClN9O19
MW: 1280.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1280.8
XLogP32.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Exact Mass1279.5415491
Monoisotopic Mass1279.5415491
Topological Polar Surface Area372 Ų
Heavy Atom Count90
Formal Charge0
Complexity2660
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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