AF56934
38642-49-8 | Benzoylpaeoniflorin
Manufacturer: A2B Chem
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CatalogNumber
AF56934
ChemicalName
Benzoylpaeoniflorin
CasNumber
38642-49-8
MolecularFormula
C30H32O12
MolecularWeight
584.5679
MdlNumber
MFCD00869479
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O
Complexity
1070
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
11
HeavyAtomCount
42
HydrogenBondAcceptorCount
12
HydrogenBondDonorCount
4
RotatableBondCount
10
Xlogp3
0.7
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CatalogNumber: AF56934
ChemicalName: Benzoylpaeoniflorin
CasNumber: 38642-49-8
MolecularFormula: C30H32O12
MolecularWeight: 584.5679
MdlNumber: MFCD00869479
Smiles: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O
Complexity: 1070
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 11
HeavyAtomCount: 42
HydrogenBondAcceptorCount: 12
HydrogenBondDonorCount: 4
RotatableBondCount: 10
Xlogp3: 0.7
CatalogNumber:
AF56934
ChemicalName:
Benzoylpaeoniflorin
CasNumber:
38642-49-8
MolecularFormula:
C30H32O12
MolecularWeight:
584.5679
MdlNumber:
MFCD00869479
Smiles:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O
Complexity:
1070
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
11
HeavyAtomCount:
42
HydrogenBondAcceptorCount:
12
HydrogenBondDonorCount:
4
RotatableBondCount:
10
Xlogp3:
0.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: NC1CCN(C1)Cc1ccccc1Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
NC1CCN(C1)Cc1ccccc1Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C1C2CC3CC1CC(C2)C3=O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C1C2CC3CC1CC(C2)C3=O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__