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MAC glucuronide α -hydroxy lactone-linked SN-38 5mg

CAT: 0628-A18407-5Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
2246380-70-9

Chemical Information

MAC glucuronide |A-hydroxy lactone-linked SN-38
CAS Number2246380-70-9
PubChem CID139035091
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[[(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]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC50H54N6O20S
Molecular Weight1091.1
XLogP-1.2
Topological Polar Surface Area364
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Heavy Atom Count77
Formal Charge0
Complexity2540
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OCN(CCS(=O)(=O)C)C(=O)OCC5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)NC(=O)CN(C)C(=O)CCN7C(=O)C=CC7=O)C2=NC8=C1C=C(C=C8)O
InChI
InChI=1S/C50H54N6O20S/c1-5-27-28-18-26(57)8-9-32(28)52-40-29(27)20-56-34(40)19-31-30(45(56)65)23-72-48(68)50(31,6-2)74-24-54(15-16-77(4,70)71)49(69)73-22-25-7-10-35(75-47-43(64)41(62)42(63)44(76-47)46(66)67)33(17-25)51-36(58)21-53(3)37(59)13-14-55-38(60)11-12-39(55)61/h7-12,17-19,41-44,47,57,62-64H,5-6,13-16,20-24H2,1-4H3,(H,51,58)(H,66,67)/t41-,42-,43+,44-,47+,50-/m0/s1
InChIKey
NHFWTJBKZBYDGH-GVAVQZEZSA-N
Chemical Structure
2D Structure
2D structure of MAC glucuronide |A-hydroxy lactone-linked SN-38
CAS: 2246380-70-9
CID: 139035091
Formula: C50H54N6O20S
MW: 1091.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1091.1
XLogP3-1.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Exact Mass1090.31135931
Monoisotopic Mass1090.31135931
Topological Polar Surface Area364 Ų
Heavy Atom Count77
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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