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(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
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ChemBase ID:
4410
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Molecular Formular:
C20H28O5S
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Molecular Mass:
380.49832
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Monoisotopic Mass:
380.165745
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SMILES and InChIs
SMILES:
S(=O)(=O)(O)c1cc2[C@@]3([C@H]([C@](CCC3)(C)C(=O)O)CCc2cc1C(C)C)C
Canonical SMILES:
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C
InChI:
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
InChIKey:
IWCWQNVIUXZOMJ-MISYRCLQSA-N
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Cite this record
CBID:4410 http://www.chembase.cn/molecule-4410.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
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IUPAC Traditional name
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Brand Name
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Synonyms
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ecabet sodium
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12-sulfodehydroabietic acid
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13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acid
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Ecabet (inn)
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Ecabet [inn]
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Ecabetum
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Ecabetum [inn-latin]
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Ecabet
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CAS 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
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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-1.477968
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.93896943
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LogD (pH = 7.4)
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-0.6649146
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Log P
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4.9296713
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Molar Refractivity
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100.0665 cm3
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Polarizability
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39.61012 Å3
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Polar Surface Area
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91.67 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Log P
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1.5
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LOG S
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-4.95
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Solubility (Water)
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4.26e-03 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
DrugBank -
DB05265
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Item |
Information |
Drug Groups
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approved; investigational |
Description
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Ecabet is a prescription eye drop for the treatment of dry eye syndrome. Ecabet represents a new class of molecules that increases the quantity and quality of mucin produced by conjunctival goblet cells and corneal epithelia. Mucin is a glycoprotein component of tear film that lubricates while retarding moisture loss from tear evaporation. Ecabet is currently marketed in Japan as an oral agent for treatment of gastric ulcers and gastritis. |
Indication |
For the treatment of reflux oesophagitis and peptic ulcer disease. |
External Links |
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PATENTS
PATENTS
PubChem Patent
Google Patent