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15-Deoxy-15-oxolankamycin

CAT: 0013-GTR19255308-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255308-01Size:10 mg
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Description
15-Deoxy-15-oxolankamycin exhibits mild activity against Gram-positive bacteria.
CAS Number
65423-08-7
Field of Research
Infectious Disease & Virology
Smiles
O=C (OC1C (C (=O) C (O) (C) CC (C) C (OC2OC (C) CC (OC) C2O) C (C) C (OC3OC (C) C (OC (=O) C) C (OC) (C) C3) C (C (=O) OC (C (C (=O) C) C) C1C) C) C) C
Molecular Formula
C42H70O16
Molecular Weight
831.00
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

15-Deoxy-15-(oxo)lankamycin
CAS Number65423-08-7
PubChem CID163054558
IUPAC Name[12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-2-(3-oxobutan-2-yl)-oxacyclotetradec-4-yl] acetate
Molecular FormulaC42H70O16
Molecular Weight831.0
XLogP3.6
Topological Polar Surface Area209
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count58
Formal Charge0
Complexity1440
SMILES
CC1CC(C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C)OC3CC(C(C(O3)C)OC(=O)C)(C)OC)C)C(C)C(=O)C)C)OC(=O)C)C)(C)O)C)O)OC
InChI
InChI=1S/C42H70O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-25,27,30-36,38,40,46,49H,16-18H2,1-15H3
InChIKey
CUKCMFKBUKDACS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 15-Deoxy-15-(oxo)lankamycin
CAS: 65423-08-7
CID: 163054558
Formula: C42H70O16
MW: 831.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight831.0
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass830.46638614
Monoisotopic Mass830.46638614
Topological Polar Surface Area209 Ų
Heavy Atom Count58
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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