AF69878
33289-85-9 | Dipsacoside b
Manufacturer: A2B Chem
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CatalogNumber
AF69878
ChemicalName
Dipsacoside b
CasNumber
33289-85-9
MolecularFormula
C53H86O22
MolecularWeight
1075.2367
MdlNumber
MFCD03424249
Smiles
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity
2060
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
28
HeavyAtomCount
75
HydrogenBondAcceptorCount
22
HydrogenBondDonorCount
13
RotatableBondCount
12
Xlogp3
-0.3
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CatalogNumber: AF69878
ChemicalName: Dipsacoside b
CasNumber: 33289-85-9
MolecularFormula: C53H86O22
MolecularWeight: 1075.2367
MdlNumber: MFCD03424249
Smiles: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity: 2060
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 28
HeavyAtomCount: 75
HydrogenBondAcceptorCount: 22
HydrogenBondDonorCount: 13
RotatableBondCount: 12
Xlogp3: -0.3
CatalogNumber:
AF69878
ChemicalName:
Dipsacoside b
CasNumber:
33289-85-9
MolecularFormula:
C53H86O22
MolecularWeight:
1075.2367
MdlNumber:
MFCD03424249
Smiles:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Complexity:
2060
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
28
HeavyAtomCount:
75
HydrogenBondAcceptorCount:
22
HydrogenBondDonorCount:
13
RotatableBondCount:
12
Xlogp3:
-0.3
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Smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
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Smiles:
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
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HeavyAtomCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
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Smiles: CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
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Smiles:
CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__