AI50723
465-21-4 | Bufalin
Manufacturer: A2B Chem
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CatalogNumber
AI50723
ChemicalName
Bufalin
CasNumber
465-21-4
MolecularFormula
C23H32O4
MolecularWeight
372.4978
MdlNumber
MFCD00056525
Smiles
O[C@H]1CC[C@H]2[C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@H]2c1ccc(=O)oc1)C
Complexity
741
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
8
HeavyAtomCount
28
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
2
RotatableBondCount
1
Xlogp3
3.2
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CatalogNumber: AI50723
ChemicalName: Bufalin
CasNumber: 465-21-4
MolecularFormula: C23H32O4
MolecularWeight: 372.4978
MdlNumber: MFCD00056525
Smiles: O[C@H]1CC[C@H]2[C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@H]2c1ccc(=O)oc1)C
Complexity: 741
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 8
HeavyAtomCount: 28
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 2
RotatableBondCount: 1
Xlogp3: 3.2
CatalogNumber:
AI50723
ChemicalName:
Bufalin
CasNumber:
465-21-4
MolecularFormula:
C23H32O4
MolecularWeight:
372.4978
MdlNumber:
MFCD00056525
Smiles:
O[C@H]1CC[C@H]2[C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@H]2c1ccc(=O)oc1)C
Complexity:
741
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
8
HeavyAtomCount:
28
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
2
RotatableBondCount:
1
Xlogp3:
3.2
CatalogNumber: AI50724
ChemicalName: Resibufogenin
CasNumber: 465-39-4
MolecularFormula: C24H32O4
MolecularWeight: 384.5085
MdlNumber: MFCD00210361
Smiles: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C
Complexity: 786
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 9
HeavyAtomCount: 28
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 1
Xlogp3: 3.7
CatalogNumber:
AI50724
ChemicalName:
Resibufogenin
CasNumber:
465-39-4
MolecularFormula:
C24H32O4
MolecularWeight:
384.5085
MdlNumber:
MFCD00210361
Smiles:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C
Complexity:
786
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
9
HeavyAtomCount:
28
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
1
Xlogp3:
3.7
CatalogNumber: __
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Smiles: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
Complexity: __
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Xlogp3: __
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Smiles:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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Smiles: BrCC(=C(C#N)C#N)c1ccccc1
Complexity: __
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DefinedAtomStereocenterCount: __
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HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
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__
Smiles:
BrCC(=C(C#N)C#N)c1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__