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1-Hydroxyauramycin B

CAT: 0931-TN10148-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10148-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79206-72-7
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
1-Hydroxyauramycin B is an anthracycline antibiotic with activity against Gram-positive bacteria and antitumor cells.
Smiles
O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(OC5OC(C)C(OC6OC(C)C7OC8OC(C(=O)CC8OC7C6)C)C(N(C)C)C5)CC(O)(C)C3C(=O)OC
Molecular Formula
C41H49NO16
Molecular Weight
811.825
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Hydroxyauramycin B

from Streptomyces melanogenesis & Streptomyces galiaeus; structure given in first source

CAS Number79206-72-7
PubChem CID3081590
IUPAC Namemethyl 4-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-2,5,7,10-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular FormulaC41H49NO16
Molecular Weight811.8
XLogP3.5
Topological Polar Surface Area226
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Heavy Atom Count58
Formal Charge0
Complexity1600
SMILES
CC1C2C(CC(O1)OC3C(OC(CC3N(C)C)OC4CC(C(C5=CC6=C(C(=C45)O)C(=O)C7=C(C=CC(=C7C6=O)O)O)C(=O)OC)(C)O)C)OC8CC(=O)C(OC8O2)C
InChI
InChI=1S/C41H49NO16/c1-15-23(45)12-25-40(54-15)58-38-17(3)53-28(13-24(38)55-25)57-37-16(2)52-27(11-20(37)42(5)6)56-26-14-41(4,50)33(39(49)51-7)18-10-19-30(35(47)29(18)26)36(48)32-22(44)9-8-21(43)31(32)34(19)46/h8-10,15-17,20,24-28,33,37-38,40,43-44,47,50H,11-14H2,1-7H3
InChIKey
SZRITNDCSRYXGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Hydroxyauramycin B
CAS: 79206-72-7
CID: 3081590
Formula: C41H49NO16
MW: 811.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight811.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Exact Mass811.30513448
Monoisotopic Mass811.30513448
Topological Polar Surface Area226 Ų
Heavy Atom Count58
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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