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Halomicin A

CAT: 0013-GTR19256136-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256136-02Size:50 mg
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Description
Halomicin A is an ansamycin-type antibiotic with activity against both Gram-positive and Gram-negative bacteria.
CAS Number
56411-51-9
Field of Research
Infectious Disease & Virology
Smiles
O=C (OC1C (C) C (OC) C=COC2 (OC3=C (C2=O) C4=C (C (O) =C (C=C4N5CCC (O) C5C (O) C) NC (=O) C (=CC=CC (C) C (O) C (C) C (O) C1C) C) C (O) =C3C) C) C
Molecular Formula
C43H58N2O13
Molecular Weight
810.926
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Halomicin A
CAS Number56411-51-9
PubChem CID6446287
IUPAC Name[(9E,19E,21E)-2,15,17,29-tetrahydroxy-27-[3-hydroxy-2-(1-hydroxyethyl)pyrrolidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Molecular FormulaC43H58N2O13
Molecular Weight810.9
XLogP5.8
Topological Polar Surface Area225
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count58
Formal Charge0
Complexity1570
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)N5CCC(C5C(C)O)O)\C
InChI
InChI=1S/C43H58N2O13/c1-19-12-11-13-20(2)42(54)44-27-18-28(45-16-14-29(48)34(45)25(7)46)31-32(38(27)52)37(51)24(6)40-33(31)41(53)43(9,58-40)56-17-15-30(55-10)21(3)39(57-26(8)47)23(5)36(50)22(4)35(19)49/h11-13,15,17-19,21-23,25,29-30,34-36,39,46,48-52H,14,16H2,1-10H3,(H,44,54)/b12-11+,17-15+,20-13+
InChIKey
QKZDEAZSGKLVSB-NAXFYFLKSA-N
Chemical Structure
2D Structure
2D structure of Halomicin A
CAS: 56411-51-9
CID: 6446287
Formula: C43H58N2O13
MW: 810.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.9
XLogP35.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass810.39388991
Monoisotopic Mass810.39388991
Topological Polar Surface Area225 Ų
Heavy Atom Count58
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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