AB47675
873857-62-6 | Fidaxomicin
Manufacturer: A2B Chem
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CatalogNumber
AB47675
ChemicalName
Fidaxomicin
CasNumber
873857-62-6
MolecularFormula
C52H74Cl2O18
MolecularWeight
1058.0392
MdlNumber
MFCD27976367
Smiles
CO[C@@H]1[C@H](OCC2=CC=CC[C@H](O)/C(=C/[C@H](CC)[C@H](/C(=C/C(=C/C[C@H](OC2=O)[C@H](O)C)/C)/C)O[C@@H]2OC(C)(C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C(C)C)/C)O[C@@H]([C@H]([C@@H]1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C
Complexity
1970
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
14
DefinedBondStereocenterCount
5
HeavyAtomCount
72
HydrogenBondAcceptorCount
18
HydrogenBondDonorCount
7
RotatableBondCount
15
Xlogp3
6.4
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CatalogNumber: AB47675
ChemicalName: Fidaxomicin
CasNumber: 873857-62-6
MolecularFormula: C52H74Cl2O18
MolecularWeight: 1058.0392
MdlNumber: MFCD27976367
Smiles: CO[C@@H]1[C@H](OCC2=CC=CC[C@H](O)/C(=C/[C@H](CC)[C@H](/C(=C/C(=C/C[C@H](OC2=O)[C@H](O)C)/C)/C)O[C@@H]2OC(C)(C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C(C)C)/C)O[C@@H]([C@H]([C@@H]1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C
Complexity: 1970
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 14
DefinedBondStereocenterCount: 5
HeavyAtomCount: 72
HydrogenBondAcceptorCount: 18
HydrogenBondDonorCount: 7
RotatableBondCount: 15
Xlogp3: 6.4
CatalogNumber:
AB47675
ChemicalName:
Fidaxomicin
CasNumber:
873857-62-6
MolecularFormula:
C52H74Cl2O18
MolecularWeight:
1058.0392
MdlNumber:
MFCD27976367
Smiles:
CO[C@@H]1[C@H](OCC2=CC=CC[C@H](O)/C(=C/[C@H](CC)[C@H](/C(=C/C(=C/C[C@H](OC2=O)[C@H](O)C)/C)/C)O[C@@H]2OC(C)(C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C(C)C)/C)O[C@@H]([C@H]([C@@H]1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C
Complexity:
1970
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
14
DefinedBondStereocenterCount:
5
HeavyAtomCount:
72
HydrogenBondAcceptorCount:
18
HydrogenBondDonorCount:
7
RotatableBondCount:
15
Xlogp3:
6.4
CatalogNumber: AB47676
ChemicalName: Acotiamide hydrochloride
CasNumber: 185104-11-4
MolecularFormula: C21H31ClN4O5S
MolecularWeight: 487.0126
MdlNumber: MFCD23103502
Smiles: COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C.Cl
Complexity: 586
Covalently-bondedUnitCount: 2
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: 32
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 4
RotatableBondCount: 10
Xlogp3: __
CatalogNumber:
AB47676
ChemicalName:
Acotiamide hydrochloride
CasNumber:
185104-11-4
MolecularFormula:
C21H31ClN4O5S
MolecularWeight:
487.0126
MdlNumber:
MFCD23103502
Smiles:
COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C.Cl
Complexity:
586
Covalently-bondedUnitCount:
2
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
32
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
4
RotatableBondCount:
10
Xlogp3:
__
CatalogNumber: AB47677
ChemicalName: 2-Chloro-5-nitro-3-(trifluoromethyl)pyridine
CasNumber: 99368-67-9
MolecularFormula: C6H2ClF3N2O2
MolecularWeight: 226.5405
MdlNumber: MFCD00792435
Smiles: [O-][N+](=O)c1cnc(c(c1)C(F)(F)F)Cl
Complexity: 230
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 2.5
CatalogNumber:
AB47677
ChemicalName:
2-Chloro-5-nitro-3-(trifluoromethyl)pyridine
CasNumber:
99368-67-9
MolecularFormula:
C6H2ClF3N2O2
MolecularWeight:
226.5405
MdlNumber:
MFCD00792435
Smiles:
[O-][N+](=O)c1cnc(c(c1)C(F)(F)F)Cl
Complexity:
230
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
2.5
CatalogNumber: AB47678
ChemicalName: 2-Bromo-5-methoxypyrimidine
CasNumber: 1209459-99-3
MolecularFormula: C5H5BrN2O
MolecularWeight: 189.01
MdlNumber: MFCD12025462
Smiles: COc1cnc(nc1)Br
Complexity: 83
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: 9
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: __
RotatableBondCount: 1
Xlogp3: 1.2
CatalogNumber:
AB47678
ChemicalName:
2-Bromo-5-methoxypyrimidine
CasNumber:
1209459-99-3
MolecularFormula:
C5H5BrN2O
MolecularWeight:
189.01
MdlNumber:
MFCD12025462
Smiles:
COc1cnc(nc1)Br
Complexity:
83
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
9
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
__
RotatableBondCount:
1
Xlogp3:
1.2