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83919-23-7 molecular structure
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(1R,2S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl furan-2-carboxylate

ChemBase ID: 119891
Molecular Formular: C27H30Cl2O6
Molecular Mass: 521.4295
Monoisotopic Mass: 520.14194404
SMILES and InChIs

SMILES:
[C@]12([C@](OC(=O)c3occc3)([C@@H](CC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)Cl)C)C(=O)CCl)C
Canonical SMILES:
ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
InChI:
InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18?,19?,21+,24+,25+,26+,27+/m1/s1
InChIKey:
WOFMFGQZHJDGCX-NKEDMXMMSA-N

Cite this record

CBID:119891 http://www.chembase.cn/molecule-119891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl furan-2-carboxylate
IUPAC Traditional name
(1R,2S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl furan-2-carboxylate
Synonyms
(9R,10S,11S,13S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate
Elocon
Elocom
Mometasone Furoate
CAS Number
83919-23-7
PubChem SID
162108196
PubChem CID
9871375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9871375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.836226  H Acceptors
H Donor LogD (pH = 5.5) 5.055208 
LogD (pH = 7.4) 5.0552077  Log P 5.055208 
Molar Refractivity 132.4999 cm3 Polarizability 51.422264 Å3
Polar Surface Area 93.81 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Glucocorticoid steroid expand Show data source
Application(s)
Antiallergic agent expand Show data source
Antiinflammatory expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shapiro, E.L. et al., J. Med. Chem., 1987, 30, 1581, (synth, pharmacol, deriv)
  • • Popper, T.L. et al., J. Steroid Biochem., 1987, 27, 837, (pharmacol)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 737
  • • Prakash, A. et al., Drugs, 1998, 55, 145-163, (pharmacol, rev)
  • • Onrust, S.V. et al., Drugs, 1998, 56, 725-745, (mometasone furoate, rev)
  • • Draper, R.W. et al., Tetrahedron, 1999, 55, 3355-3364, (furoate, synth)
  • • Sharpe, M. et al., Drugs, 2001, 61, 1325-1350, (rev)
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PATENTS

PATENTS

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INTERNET

INTERNET

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