AI56658
81-27-6 | Sennoside a
Manufacturer: A2B Chem
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CatalogNumber
AI56658
ChemicalName
Sennoside a
CasNumber
81-27-6
MolecularFormula
C42H38O20
MolecularWeight
862.7391
MdlNumber
MFCD00151527
Smiles
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity
1550
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
12
HeavyAtomCount
62
HydrogenBondAcceptorCount
20
HydrogenBondDonorCount
12
RotatableBondCount
9
Xlogp3
1.2
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CatalogNumber: AI56658
ChemicalName: Sennoside a
CasNumber: 81-27-6
MolecularFormula: C42H38O20
MolecularWeight: 862.7391
MdlNumber: MFCD00151527
Smiles: OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: 1550
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 12
HeavyAtomCount: 62
HydrogenBondAcceptorCount: 20
HydrogenBondDonorCount: 12
RotatableBondCount: 9
Xlogp3: 1.2
CatalogNumber:
AI56658
ChemicalName:
Sennoside a
CasNumber:
81-27-6
MolecularFormula:
C42H38O20
MolecularWeight:
862.7391
MdlNumber:
MFCD00151527
Smiles:
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
1550
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
12
HeavyAtomCount:
62
HydrogenBondAcceptorCount:
20
HydrogenBondDonorCount:
12
RotatableBondCount:
9
Xlogp3:
1.2
CatalogNumber: AI56659
ChemicalName: 4-Bromo-1,8-naphthalic anhydride
CasNumber: 81-86-7
MolecularFormula: C12H5BrO3
MolecularWeight: 277.0703
MdlNumber: MFCD00006927
Smiles: O=C1OC(=O)c2c3c1cccc3c(cc2)Br
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
AI56659
ChemicalName:
4-Bromo-1,8-naphthalic anhydride
CasNumber:
81-86-7
MolecularFormula:
C12H5BrO3
MolecularWeight:
277.0703
MdlNumber:
MFCD00006927
Smiles:
O=C1OC(=O)c2c3c1cccc3c(cc2)Br
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N.[Cl-]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N.[Cl-]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: N#CC1=C(N)Oc2c(C1c1ccccc1)c(C)[nH]n2
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
N#CC1=C(N)Oc2c(C1c1ccccc1)c(C)[nH]n2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__