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sulfuric acid bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate)
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ChemBase ID:
105934
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Molecular Formular:
C30H44N6O8S
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Molecular Mass:
648.77076
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Monoisotopic Mass:
648.2941334
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SMILES and InChIs
SMILES:
OS(=O)(=O)O.CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C.CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C
Canonical SMILES:
OS(=O)(=O)O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
InChI:
InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1
InChIKey:
YYBNDIVPHIWTPK-KYJQVDHRSA-N
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Cite this record
CBID:105934 http://www.chembase.cn/molecule-105934.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sulfuric acid bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate)
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bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate); sulfuric acid
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IUPAC Traditional name
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bis(physostigmine); sulfuric acid
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Synonyms
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ESERINE SULFATE
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Physostigmine sulfate
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ESERINE HEMISULFATE
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Eserine Hemisulfate Salt
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eserine hemisulfate salt
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.772489
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.1139581
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LogD (pH = 7.4)
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2.170551
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Log P
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2.232533
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Molar Refractivity
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78.3968 cm3
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Polarizability
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29.907698 Å3
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Polar Surface Area
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44.81 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent