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Halomicin B

CAT: 0013-GTR19255705-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255705-01Size:10 mg
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Description
Halomicin B is an ansamycin-type antibiotic effective against both Gram-positive and Gram-negative bacteria.
CAS Number
54356-09-1
Field of Research
Infectious Disease & Virology
Smiles
O=C (OC1C (C) C (OC) C=COC2 (OC=3C (C2=O) =C4C (C (O) =C (C=C4N5CCCC5C (O) C) NC (=O) C (=CC=CC (C) C (O) C (C) C (O) C1C) C) =C (O) C3C) C) C
Molecular Formula
C43H58N2O12
Molecular Weight
794.927
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Halomicin B

electrochemically oxidized to rifamycin S; structure

CAS Number54356-09-1
PubChem CID6438454
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-27-[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 FormulaC43H58N2O12
Molecular Weight794.9
XLogP6.2
Topological Polar Surface Area205
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count57
Formal Charge0
Complexity1540
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)N5CCCC5C(C)O)/C
InChI
InChI=1S/C43H58N2O12/c1-20-13-11-14-21(2)42(53)44-28-19-30(45-17-12-15-29(45)26(7)46)32-33(38(28)51)37(50)25(6)40-34(32)41(52)43(9,57-40)55-18-16-31(54-10)22(3)39(56-27(8)47)24(5)36(49)23(4)35(20)48/h11,13-14,16,18-20,22-24,26,29,31,35-36,39,46,48-51H,12,15,17H2,1-10H3,(H,44,53)/b13-11+,18-16+,21-14-/t20-,22+,23+,24+,26?,29?,31-,35-,36+,39+,43-/m0/s1
InChIKey
DBVJZITWQIGQRT-CMOSQAEKSA-N
Chemical Structure
2D Structure
2D structure of Halomicin B
CAS: 54356-09-1
CID: 6438454
Formula: C43H58N2O12
MW: 794.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.9
XLogP36.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass794.39897529
Monoisotopic Mass794.39897529
Topological Polar Surface Area205 Ų
Heavy Atom Count57
Formal Charge0
Complexity1540
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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