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Rifamycin AF-K91725

CAT: 0498-bs-75170C-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75170C-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13292-38-1
Conjugation
Unconjugated
Purity
>90% (HPLC)
Buffer
Powder
Solubility
Soluble in DMSO, aqueous acetonitrile or ethanol.
Smiles
OC1=C(NC(/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@H]2C)O)=O)C(/C=N/N(C)C3=CC=CC=C3)=C(O)C4=C5C(O[C@@](O/C=C/[C@H](OC)[C@H]([C@H]2OC(C)=O)C)(C)C5=O)=C(C)C(O)=C41
Molecular Formula
C45H55N3O12
Molecular Weight
829.9
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
Red powder.

Chemical Information

[(9E,19E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-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
CAS Number13292-38-1
PubChem CID135534717
IUPAC Name[(9E,19E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-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 FormulaC45H55N3O12
Molecular Weight829.9
XLogP6.7
Topological Polar Surface Area217
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count60
Formal Charge0
Complexity1630
SMILES
CC1/C=C/C=C(C(=O)NC2=C(C(=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)O)/C=N/N(C)C5=CC=CC=C5)C
InChI
InChI=1S/C45H55N3O12/c1-22-15-14-16-23(2)44(56)47-35-30(21-46-48(9)29-17-12-11-13-18-29)39(53)32-33(40(35)54)38(52)27(6)42-34(32)43(55)45(8,60-42)58-20-19-31(57-10)24(3)41(59-28(7)49)26(5)37(51)25(4)36(22)50/h11-22,24-26,31,36-37,41,50-54H,1-10H3,(H,47,56)/b15-14+,20-19+,23-16?,46-21+
InChIKey
RTWBQHLEWMZULD-KRAPNDRXSA-N
Chemical Structure
2D Structure
2D structure of [(9E,19E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-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
CAS: 13292-38-1
CID: 135534717
Formula: C45H55N3O12
MW: 829.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight829.9
XLogP36.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass829.37857420
Monoisotopic Mass829.37857420
Topological Polar Surface Area217 Ų
Heavy Atom Count60
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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