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MOF : Summary

Code

MOF

One-letter code

X

Molecule name

MOMETASONE FUROATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate
OpenEye OEToolkits 1.5.0 [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroethanoyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Formula

C27 H30 Cl2 O6

Formal charge

0

Molecular weight

521.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCC(=O)C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC(=O)C=C2CCC3C4CC5C)C
SMILES CACTVS 3.341 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=O)CCl
SMILES OpenEye OEToolkits 1.5.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C

IUPAC 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

IUPAC InChI key

WOFMFGQZHJDGCX-ZULDAHANSA-N
MOF

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned