AI46960
30220-46-3 | Ingenol
Manufacturer: A2B Chem
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CatalogNumber
AI46960
ChemicalName
Ingenol
CasNumber
30220-46-3
MolecularFormula
C20H28O5
MolecularWeight
348.4333
MdlNumber
MFCD27980538
Smiles
OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C
Complexity
707
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
8
HeavyAtomCount
25
HydrogenBondAcceptorCount
5
HydrogenBondDonorCount
4
RotatableBondCount
1
Xlogp3
0.2
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CatalogNumber: AI46960
ChemicalName: Ingenol
CasNumber: 30220-46-3
MolecularFormula: C20H28O5
MolecularWeight: 348.4333
MdlNumber: MFCD27980538
Smiles: OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C
Complexity: 707
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 8
HeavyAtomCount: 25
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 4
RotatableBondCount: 1
Xlogp3: 0.2
CatalogNumber:
AI46960
ChemicalName:
Ingenol
CasNumber:
30220-46-3
MolecularFormula:
C20H28O5
MolecularWeight:
348.4333
MdlNumber:
MFCD27980538
Smiles:
OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C
Complexity:
707
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
8
HeavyAtomCount:
25
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
4
RotatableBondCount:
1
Xlogp3:
0.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCOC(=O)C1CC1Br
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCOC(=O)C1CC1Br
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC(=O)COc1ccc2c(c1)cn[nH]2
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC(=O)COc1ccc2c(c1)cn[nH]2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: AI46963
ChemicalName: tert-Butyl N-[(5-cyanothiophen-2-yl)methyl]carbamate
CasNumber: 302341-67-9
MolecularFormula: C11H14N2O2S
MolecularWeight: 238.3061
MdlNumber: MFCD24468595
Smiles: N#Cc1ccc(s1)CNC(=O)OC(C)(C)C
Complexity: 303
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 16
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 1
RotatableBondCount: 4
Xlogp3: 2.2
CatalogNumber:
AI46963
ChemicalName:
tert-Butyl N-[(5-cyanothiophen-2-yl)methyl]carbamate
CasNumber:
302341-67-9
MolecularFormula:
C11H14N2O2S
MolecularWeight:
238.3061
MdlNumber:
MFCD24468595
Smiles:
N#Cc1ccc(s1)CNC(=O)OC(C)(C)C
Complexity:
303
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
16
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
1
RotatableBondCount:
4
Xlogp3:
2.2