AE34697
126105-12-2 | Siamenoside I
Manufacturer: A2B Chem
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CatalogNumber
AE34697
ChemicalName
Siamenoside I
CasNumber
126105-12-2
MolecularFormula
C54H92O24
MolecularWeight
1125.2939
MdlNumber
MFCD12546129
Smiles
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H](C(O)(C)C)CC[C@H]([C@H]2CC[C@@]3([C@]2(C)C[C@@H](O)[C@@]2([C@H]3CC=C3[C@H]2CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Complexity
2030
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
30
HeavyAtomCount
78
HydrogenBondAcceptorCount
24
HydrogenBondDonorCount
16
RotatableBondCount
17
Xlogp3
-1.5
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CatalogNumber: AE34697
ChemicalName: Siamenoside I
CasNumber: 126105-12-2
MolecularFormula: C54H92O24
MolecularWeight: 1125.2939
MdlNumber: MFCD12546129
Smiles: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H](C(O)(C)C)CC[C@H]([C@H]2CC[C@@]3([C@]2(C)C[C@@H](O)[C@@]2([C@H]3CC=C3[C@H]2CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: 2030
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 30
HeavyAtomCount: 78
HydrogenBondAcceptorCount: 24
HydrogenBondDonorCount: 16
RotatableBondCount: 17
Xlogp3: -1.5
CatalogNumber:
AE34697
ChemicalName:
Siamenoside I
CasNumber:
126105-12-2
MolecularFormula:
C54H92O24
MolecularWeight:
1125.2939
MdlNumber:
MFCD12546129
Smiles:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H](C(O)(C)C)CC[C@H]([C@H]2CC[C@@]3([C@]2(C)C[C@@H](O)[C@@]2([C@H]3CC=C3[C@H]2CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
2030
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
30
HeavyAtomCount:
78
HydrogenBondAcceptorCount:
24
HydrogenBondDonorCount:
16
RotatableBondCount:
17
Xlogp3:
-1.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
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MdlNumber: __
Smiles: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
Complexity: __
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HeavyAtomCount: __
HydrogenBondAcceptorCount: __
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Smiles:
CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
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MolecularFormula: __
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Smiles: C1CCC(CC1)B1OCCNCCO1
Complexity: __
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DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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__
ChemicalName:
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CasNumber:
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MolecularFormula:
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MolecularWeight:
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MdlNumber:
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Smiles:
C1CCC(CC1)B1OCCNCCO1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__