AB52081
114977-28-5 | Docetaxel
Manufacturer: A2B Chem
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CatalogNumber
AB52081
ChemicalName
Docetaxel
CasNumber
114977-28-5
MolecularFormula
C43H53NO14
MolecularWeight
807.8792
MdlNumber
MFCD00871399
Smiles
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
NscNumber
628503
Complexity
1660
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
11
HeavyAtomCount
58
HydrogenBondAcceptorCount
14
HydrogenBondDonorCount
5
RotatableBondCount
13
Xlogp3
1.6
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CatalogNumber: AB52081
ChemicalName: Docetaxel
CasNumber: 114977-28-5
MolecularFormula: C43H53NO14
MolecularWeight: 807.8792
MdlNumber: MFCD00871399
Smiles: CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
NscNumber: 628503
Complexity: 1660
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 11
HeavyAtomCount: 58
HydrogenBondAcceptorCount: 14
HydrogenBondDonorCount: 5
RotatableBondCount: 13
Xlogp3: 1.6
CatalogNumber:
AB52081
ChemicalName:
Docetaxel
CasNumber:
114977-28-5
MolecularFormula:
C43H53NO14
MolecularWeight:
807.8792
MdlNumber:
MFCD00871399
Smiles:
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
NscNumber:
628503
Complexity:
1660
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
11
HeavyAtomCount:
58
HydrogenBondAcceptorCount:
14
HydrogenBondDonorCount:
5
RotatableBondCount:
13
Xlogp3:
1.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: [O-][Si](=O)O.[W+2].[OH-].O.O.O
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
[O-][Si](=O)O.[W+2].[OH-].O.O.O
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC([C@H]1CCCN1)(O)C.Cl
NscNumber: __
Complexity: 101
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC([C@H]1CCCN1)(O)C.Cl
NscNumber:
__
Complexity:
101
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__