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Halomicin D

CAT: 0013-GTR19256231-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256231-01Size:50 mg
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Description
Halomicin D is an ansamycin-class antibiotic that exhibits activity against both Gram-positive and Gram-negative bacteria.
CAS Number
56413-94-6
Field of Research
Infectious Disease & Virology
Smiles
O=C1N=C2C=C (C=3C (C2=O) =C (O) C (=C4OC (OC=CC (OC) C (C) C (OC (=O) C) C (C) C (O) C (C) C (O) C (C=CC=C1C) C) (C (=O) C43) C) C) N5CCCC5C (O) C
Molecular Formula
C43H56N2O12
Molecular Weight
792.911
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[2,15,17-Trihydroxy-27-[2-(1-hydroxyethyl)pyrrolidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
CAS Number56413-94-6
PubChem CID162925568
IUPAC Name[2,15,17-trihydroxy-27-[2-(1-hydroxyethyl)pyrrolidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
Molecular FormulaC43H56N2O12
Molecular Weight792.9
XLogP5.3
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count57
Formal Charge0
Complexity1700
SMILES
CC1C=CC=C(C(=O)N=C2C=C(C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)N5CCCC5C(C)O)C
InChI
InChI=1S/C43H56N2O12/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/h11,13-14,16,18-20,22-24,26,29,31,35-36,39,46,48-50H,12,15,17H2,1-10H3
InChIKey
JAKLQGFNCDYJSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2,15,17-Trihydroxy-27-[2-(1-hydroxyethyl)pyrrolidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
CAS: 56413-94-6
CID: 162925568
Formula: C43H56N2O12
MW: 792.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight792.9
XLogP35.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass792.38332523
Monoisotopic Mass792.38332523
Topological Polar Surface Area202 Ų
Heavy Atom Count57
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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