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Elmycin B

CAT: 0926-DFA23309-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-DFA23309-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128233-09-0
Smiles
CC1CC2=C (C3C (=O) C4=C (C (C3 (C5C2O5) O) O) C (=CC=C4) O) C (=O) C1
Molecular Formula
C19H18O6
Molecular Weight
342.3 g/mol
Controlled
No

Chemical Information

CID 51340312

Elmycin B has been reported in Streptomyces with data available.

CAS Number128233-09-0
PubChem CID51340312
IUPAC Name(1R,2R,4R,7S,11R,19S)-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
Molecular FormulaC19H18O6
Molecular Weight342.3
XLogP-0.6
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity698
SMILES
C[C@H]1CC2=C([C@H]3C(=O)C4=C([C@@H]([C@]3([C@H]5[C@@H]2O5)O)O)C(=CC=C4)O)C(=O)C1
InChI
InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14-,16+,17-,18+,19+/m0/s1
InChIKey
KALVKBCVJGXOKE-UHKOQCFTSA-N
Chemical Structure
2D Structure
2D structure of CID 51340312
CAS: 128233-09-0
CID: 51340312
Formula: C19H18O6
MW: 342.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.3
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass342.11033829
Monoisotopic Mass342.11033829
Topological Polar Surface Area107 Ų
Heavy Atom Count25
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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TN8019-01Elmycin D
207164-01Elmycin B ((1aR,3S,5bR,11S,11aR,11bR) -10,11,11a-Trihydroxy-3-methyl-3,4,5b,11,11a,11b-hexahydrotetrapheno[5,6-b]oxirene-5,6 (1aH,2H) -dion)

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