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Rifamycin AF-DA

CAT: 0862-GW0296-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GW0296-10mgSize:10 mg
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CAS Number
16783-97-4
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

3-Formyl-25-desacetylrifamycin

metabolite of rifampicin

CAS Number16783-97-4
PubChem CID6438445
IUPAC Name(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-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-octaene-26-carbaldehyde
Molecular FormulaC36H45NO12
Molecular Weight683.7
XLogP4.3
Topological Polar Surface Area212
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count49
Formal Charge0
Complexity1300
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=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)O)C)OC)C)C)O)O)C=O)/C
InChI
InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-26-21(14-38)31(43)23-24(32(26)44)30(42)20(6)33-25(23)34(45)36(7,49-33)48-13-12-22(47-8)17(3)28(40)19(5)29(41)18(4)27(15)39/h9-15,17-19,22,27-29,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19-,22-,27-,28+,29+,36-/m0/s1
InChIKey
GGZYOFVKHSKDIP-WSMWQBPRSA-N
Chemical Structure
2D Structure
2D structure of 3-Formyl-25-desacetylrifamycin
CAS: 16783-97-4
CID: 6438445
Formula: C36H45NO12
MW: 683.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.7
XLogP34.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass683.29417587
Monoisotopic Mass683.29417587
Topological Polar Surface Area212 Ų
Heavy Atom Count49
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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