AB48665
6559-91-7 | (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
Manufacturer: A2B Chem
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CatalogNumber
AB48665
ChemicalName
(10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
CasNumber
6559-91-7
MolecularFormula
C21H20O8
MolecularWeight
400.3787
MdlNumber
MFCD00189421
Smiles
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O
Complexity
614
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
4
HeavyAtomCount
29
HydrogenBondAcceptorCount
8
HydrogenBondDonorCount
2
RotatableBondCount
3
Xlogp3
1.7
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CatalogNumber: AB48665
ChemicalName: (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
CasNumber: 6559-91-7
MolecularFormula: C21H20O8
MolecularWeight: 400.3787
MdlNumber: MFCD00189421
Smiles: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O
Complexity: 614
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 4
HeavyAtomCount: 29
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 2
RotatableBondCount: 3
Xlogp3: 1.7
CatalogNumber:
AB48665
ChemicalName:
(10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
CasNumber:
6559-91-7
MolecularFormula:
C21H20O8
MolecularWeight:
400.3787
MdlNumber:
MFCD00189421
Smiles:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O
Complexity:
614
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
4
HeavyAtomCount:
29
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
2
RotatableBondCount:
3
Xlogp3:
1.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: S=C1NCCN1
Complexity: 63.2
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: -0.7
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
S=C1NCCN1
Complexity:
63.2
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
-0.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: C=CCN([C@H]1CC(=C[C@H]([C@@H]1N(C(C)(C)C)C(=O)C)OC(CC)CC)C(=O)OCC)CC=C.Cl
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
C=CCN([C@H]1CC(=C[C@H]([C@@H]1N(C(C)(C)C)C(=O)C)OC(CC)CC)C(=O)OCC)CC=C.Cl
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AB48668
ChemicalName: Methyl 2-chloro-4-cyanobenzoate
CasNumber: 98592-34-8
MolecularFormula: C9H6ClNO2
MolecularWeight: 195.6024
MdlNumber: MFCD14635863
Smiles: COC(=O)c1ccc(cc1Cl)C#N
Complexity: 245
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: __
RotatableBondCount: 2
Xlogp3: 3.1
CatalogNumber:
AB48668
ChemicalName:
Methyl 2-chloro-4-cyanobenzoate
CasNumber:
98592-34-8
MolecularFormula:
C9H6ClNO2
MolecularWeight:
195.6024
MdlNumber:
MFCD14635863
Smiles:
COC(=O)c1ccc(cc1Cl)C#N
Complexity:
245
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
__
RotatableBondCount:
2
Xlogp3:
3.1