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Respinomycin A2

CAT: 0013-GTR19256223-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256223-02Size:10 mg
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Description
Respinomycin A2 is an anthracycline antibiotic that induces differentiation in leukemia K-562 cells.
CAS Number
151233-04-4
Field of Research
Infectious Disease & Virology
Smiles
O=C1C2=CC=C3C (OC4OC3 (C) C (OC5OC (C) C (OC6OC (C) C (O) C (O) (C) C6OC) C (N) (C) C5) C (N (C) C) C4O) =C2C (=O) C=7C (O) =C8C (=CC17) CC (O) (C) C (OC) C8
Molecular Formula
C43H58N2O15
Molecular Weight
842.925
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Respinomycin A2

structure given in first source; isolated from Streptomyces xanthocidicus

CAS Number151233-04-4
PubChem CID198783
IUPAC Name24-[4-amino-5-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
Molecular FormulaC43H58N2O15
Molecular Weight842.9
XLogP0.7
Topological Polar Surface Area238
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Heavy Atom Count60
Formal Charge0
Complexity1640
SMILES
CC1C(C(C(C(O1)OC2C(OC(CC2(C)N)OC3C(C(C4OC5=C(C3(O4)C)C=CC6=C5C(=O)C7=C(C6=O)C=C8CC(C(CC8=C7O)OC)(C)O)O)N(C)C)C)OC)(C)O)O
InChI
InChI=1S/C43H58N2O15/c1-17-34(50)42(5,52)37(54-10)39(56-17)59-35-18(2)55-25(16-40(35,3)44)57-36-28(45(7)8)32(49)38-58-33-23(43(36,6)60-38)12-11-20-27(33)31(48)26-22(29(20)46)13-19-15-41(4,51)24(53-9)14-21(19)30(26)47/h11-13,17-18,24-25,28,32,34-39,47,49-52H,14-16,44H2,1-10H3
InChIKey
RMEJXXRMYWGEAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Respinomycin A2
CAS: 151233-04-4
CID: 198783
Formula: C43H58N2O15
MW: 842.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight842.9
XLogP30.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Exact Mass842.38371915
Monoisotopic Mass842.38371915
Topological Polar Surface Area238 Ų
Heavy Atom Count60
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count16
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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