BIAdb Spasmofen 3228

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BIAdb Spasmofen 3228
Systematic (IUPAC) name
N/A
Identifiers
CAS number	?
ATC code	?
PubChem	11980080
Chemical data
Formula	C95H112Cl4N5O21+
Mol. mass	1801.73868
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

[edit] Description

[edit] Source

N/A

[edit] Function

Anti-inflammatory

[edit] General Properties

*Molecular Weight

1801.73868

*Exact Mass

1801.660796

*Molecular Formula

C₉₅H₁₁₂Cl₄N₅O₂₁+

*IUPAC NAME

N/A

*Canonical Smiles

CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl.Cl.Cl.Cl

*Isomeric Smiles

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl.Cl.Cl.Cl

*XLogP

N/A

*Hydrogen bond donor

8

*Hydrogen bond acceptor

25

*Rotational Bond Count

16

*Topological Polar Surface Area

279

[edit] External Links

• Pubchem

Link to BIAdb Database