AB53317
14907-98-3 | Brusatol
Manufacturer: A2B Chem
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CatalogNumber
AB53317
ChemicalName
Brusatol
CasNumber
14907-98-3
MolecularFormula
C26H32O11
MolecularWeight
520.5257
MdlNumber
MFCD01746220
Smiles
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
Complexity
1150
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
10
HeavyAtomCount
37
HydrogenBondAcceptorCount
11
HydrogenBondDonorCount
3
RotatableBondCount
5
Xlogp3
0.9
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CatalogNumber: AB53317
ChemicalName: Brusatol
CasNumber: 14907-98-3
MolecularFormula: C26H32O11
MolecularWeight: 520.5257
MdlNumber: MFCD01746220
Smiles: COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
Complexity: 1150
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 10
HeavyAtomCount: 37
HydrogenBondAcceptorCount: 11
HydrogenBondDonorCount: 3
RotatableBondCount: 5
Xlogp3: 0.9
CatalogNumber:
AB53317
ChemicalName:
Brusatol
CasNumber:
14907-98-3
MolecularFormula:
C26H32O11
MolecularWeight:
520.5257
MdlNumber:
MFCD01746220
Smiles:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
Complexity:
1150
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
10
HeavyAtomCount:
37
HydrogenBondAcceptorCount:
11
HydrogenBondDonorCount:
3
RotatableBondCount:
5
Xlogp3:
0.9
CatalogNumber: AB53318
ChemicalName: 6-Fluoro-2-methyl-3-nitrobenzoic acid
CasNumber: 1079992-96-3
MolecularFormula: C8H6FNO4
MolecularWeight: 199.1359
MdlNumber: MFCD28347722
Smiles: [O-][N+](=O)c1ccc(c(c1C)C(=O)O)F
Complexity: 252
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 1
Xlogp3: 1.7
CatalogNumber:
AB53318
ChemicalName:
6-Fluoro-2-methyl-3-nitrobenzoic acid
CasNumber:
1079992-96-3
MolecularFormula:
C8H6FNO4
MolecularWeight:
199.1359
MdlNumber:
MFCD28347722
Smiles:
[O-][N+](=O)c1ccc(c(c1C)C(=O)O)F
Complexity:
252
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
1
Xlogp3:
1.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2CC1)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2CC1)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC(CNc1c([N+](=O)[O-])c(Cl)nc2c1cccc2)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC(CNc1c([N+](=O)[O-])c(Cl)nc2c1cccc2)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__