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Rifampicin-d3

CAT: 0572-TRC-R508002-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R508002-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262052-36-7
Synonyms
3-[[(4-Methyl-d3-1-piperazin-yl)imino]methyl]rifamycin; Rifampin-d3; Rifaldazine-d3; Rifamycin AMP-d3; R/AMP-d3; Abrifam;-d3 Eremfat-d3; Rifa-d3;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC1=C(/C=N/N2CCN(C([2H])([2H])[2H])CC2)C3=C(O)C4=C(O)C(C)=C(O[C@@](O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(C)/C(N3)=O)(C)C5=O)C5=C41
Molecular Formula
C43H55D3N4O12
Molecular Weight
825.96
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

CID 136259143
CAS Number1262052-36-7
PubChem CID136259143
IUPAC Name[(7S,11S,12S,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(trideuteriomethyl)piperazin-1-yl]iminomethyl]-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 FormulaC43H58N4O12
Molecular Weight826.0
XLogP4.9
Topological Polar Surface Area220
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count59
Formal Charge0
Complexity1620
SMILES
[2H]C([2H])([2H])N1CCN(CC1)N=CC2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)O[C@@](C5=O)(OC=C[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)N3)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/t21-,23-,24+,25+,29-,34-,35+,39+,43-/m0/s1/i9D3
InChIKey
JQXXHWHPUNPDRT-LGNOTXDQSA-N
Chemical Structure
2D Structure
2D structure of CID 136259143
CAS: 1262052-36-7
CID: 136259143
Formula: C43H58N4O12
MW: 826.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight826.0
XLogP34.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass825.42395354
Monoisotopic Mass825.42395354
Topological Polar Surface Area220 Ų
Heavy Atom Count59
Formal Charge0
Complexity1620
Isotope Atom Count3
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count4
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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