AG19471
509-15-9 | Gelsemine
Manufacturer: A2B Chem
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CatalogNumber
AG19471
ChemicalName
Gelsemine
CasNumber
509-15-9
MolecularFormula
C20H22N2O2
MolecularWeight
322.4009
MdlNumber
MFCD00082347
Smiles
C=CC12CN([C@H]3[C@@H]2[C@]2([C@H]4C[C@@H]1C3CO4)C(=O)Nc1c2cccc1)C
Complexity
635
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
7
HeavyAtomCount
24
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
1
RotatableBondCount
1
Xlogp3
1.8
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CatalogNumber: AG19471
ChemicalName: Gelsemine
CasNumber: 509-15-9
MolecularFormula: C20H22N2O2
MolecularWeight: 322.4009
MdlNumber: MFCD00082347
Smiles: C=CC12CN([C@H]3[C@@H]2[C@]2([C@H]4C[C@@H]1C3CO4)C(=O)Nc1c2cccc1)C
Complexity: 635
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 7
HeavyAtomCount: 24
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 1
Xlogp3: 1.8
CatalogNumber:
AG19471
ChemicalName:
Gelsemine
CasNumber:
509-15-9
MolecularFormula:
C20H22N2O2
MolecularWeight:
322.4009
MdlNumber:
MFCD00082347
Smiles:
C=CC12CN([C@H]3[C@@H]2[C@]2([C@H]4C[C@@H]1C3CO4)C(=O)Nc1c2cccc1)C
Complexity:
635
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
7
HeavyAtomCount:
24
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
1
Xlogp3:
1.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1O[C@@H](Oc2c(C=Cc3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1O[C@@H](Oc2c(C=Cc3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__