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86408-72-2 molecular structure
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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

ChemBase ID: 4410
Molecular Formular: C20H28O5S
Molecular Mass: 380.49832
Monoisotopic Mass: 380.165745
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

Cite this record

CBID:4410 http://www.chembase.cn/molecule-4410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
IUPAC Traditional name
ecabet
Brand Name
Gastrom
Synonyms
ecabet sodium
12-sulfodehydroabietic acid
13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acid
Ecabet (inn)
Ecabet [inn]
Ecabetum
Ecabetum [inn-latin]
Ecabet
CAS Number
86408-72-2
PubChem SID
99443230
160967842
PubChem CID
65781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB05265 external link
PubChem 65781 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa -1.477968  H Acceptors
H Donor LogD (pH = 5.5) 0.93896943 
LogD (pH = 7.4) -0.6649146  Log P 4.9296713 
Molar Refractivity 100.0665 cm3 Polarizability 39.61012 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.5  LOG S -4.95 
Solubility (Water) 4.26e-03 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB05265 external link
Item Information
Drug Groups approved; investigational
Description 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
Drugs.com

REFERENCES

REFERENCES

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PATENTS

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