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Fidaxomicin-d7

CAT: 1596-AR-F01421-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F01421-01Size:10 Units
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CAS Number
2143934-06-7
Molecular Formula
C52H67Cl2O18D7
Molecular Weight
1065.11
API Name
Fidaxomicin

Chemical Information

[(2R,3S,4S,5S,6R)-6-[[(3Z,5Z,8R,9Z,11S,12R,13Z,15Z,18S)-12-[(3R,4S,5R)-3,4-dihydroxy-6,6-dimethyl-5-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoyl]oxyoxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CAS Number2143934-06-7
PubChem CID168006639
IUPAC Name[(2R,3S,4S,5S,6R)-6-[[(3Z,5Z,8R,9Z,11S,12R,13Z,15Z,18S)-12-[(3R,4S,5R)-3,4-dihydroxy-6,6-dimethyl-5-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoyl]oxyoxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
Molecular FormulaC52H74Cl2O18
Molecular Weight1065.1
XLogP6.4
Topological Polar Surface Area267
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Heavy Atom Count72
Formal Charge0
Complexity1970
SMILES
[2H]C([2H])([2H])C([2H])(C(=O)O[C@@H]1[C@H]([C@H](C(OC1(C)C)O[C@@H]/2[C@H](/C=C(\[C@@H](C\C=C/C=C(\C(=O)O[C@@H](C\C=C(/C=C2/C)\C)[C@@H](C)O)/CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)/C)CC)O)O)C([2H])([2H])[2H]
InChI
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28-,29-,30+,33-,34+,40+,41-,42+,43+,44-,45+,46-,50?,51-/m1/s1/i3D3,4D3,24D
InChIKey
ZVGNESXIJDCBKN-XKBXQBGASA-N
Chemical Structure
2D Structure
2D structure of [(2R,3S,4S,5S,6R)-6-[[(3Z,5Z,8R,9Z,11S,12R,13Z,15Z,18S)-12-[(3R,4S,5R)-3,4-dihydroxy-6,6-dimethyl-5-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoyl]oxyoxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CAS: 2143934-06-7
CID: 168006639
Formula: C52H74Cl2O18
MW: 1065.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1065.1
XLogP36.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Exact Mass1063.4691581
Monoisotopic Mass1063.4691581
Topological Polar Surface Area267 Ų
Heavy Atom Count72
Formal Charge0
Complexity1970
Isotope Atom Count7
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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