AI48454
34540-22-2 | Madecassoside
Manufacturer: A2B Chem
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CatalogNumber
AI48454
ChemicalName
Madecassoside
CasNumber
34540-22-2
MolecularFormula
C48H78O20
MolecularWeight
975.1209
MdlNumber
MFCD03411893
Smiles
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
Complexity
1860
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
28
HeavyAtomCount
68
HydrogenBondAcceptorCount
20
HydrogenBondDonorCount
13
RotatableBondCount
10
Xlogp3
-1.2
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CatalogNumber: AI48454
ChemicalName: Madecassoside
CasNumber: 34540-22-2
MolecularFormula: C48H78O20
MolecularWeight: 975.1209
MdlNumber: MFCD03411893
Smiles: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
Complexity: 1860
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 28
HeavyAtomCount: 68
HydrogenBondAcceptorCount: 20
HydrogenBondDonorCount: 13
RotatableBondCount: 10
Xlogp3: -1.2
CatalogNumber:
AI48454
ChemicalName:
Madecassoside
CasNumber:
34540-22-2
MolecularFormula:
C48H78O20
MolecularWeight:
975.1209
MdlNumber:
MFCD03411893
Smiles:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
Complexity:
1860
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
28
HeavyAtomCount:
68
HydrogenBondAcceptorCount:
20
HydrogenBondDonorCount:
13
RotatableBondCount:
10
Xlogp3:
-1.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC(=O)c1cc(N)c(c(c1)Br)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
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CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
OC(=O)c1cc(N)c(c(c1)Br)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(OC(C)(C)C)CNS(=O)(=O)c1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(OC(C)(C)C)CNS(=O)(=O)c1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: NNC(=O)CCc1ccc(cc1)[N+](=O)[O-]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
NNC(=O)CCc1ccc(cc1)[N+](=O)[O-]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__