(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione

C20H24F2O2 — CID 171343487

IUPAC(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC(=O)C=C1C1C([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIInChI=1S/C20H24F2O2/c1-18-7-5-10(23)9-13(18)16-17(20(16,21)22)15-11-3-4-14(24)19(11,2)8-6-12(15)18/h9,11-12,15-17H,3-8H2,1-2H3/t11-,12-,15-,16?,17?,18+,19-/m0/s1
InChIKeyJTGATAHQDSEPQD-ZDAPDXHPSA-N
MW334.41 g/mol
LogP4.19
Rot. Bonds

About (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione

(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione (PubChem CID 171343487) has the molecular formula C20H24F2O2 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione.

Molecular Properties

Compound Name(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
PubChem CID171343487
Molecular FormulaC20H24F2O2
Molecular Weight334.41 g/mol
Exact Mass334.17
IUPAC Name(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC(=O)C=C1C1C([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIInChI=1S/C20H24F2O2/c1-18-7-5-10(23)9-13(18)16-17(20(16,21)22)15-11-3-4-14(24)19(11,2)8-6-12(15)18/h9,11-12,15-17H,3-8H2,1-2H3/t11-,12-,15-,16?,17?,18+,19-/m0/s1
InChIKeyJTGATAHQDSEPQD-ZDAPDXHPSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione with MolForge

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Related Compounds

(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 10086122
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 46939058
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 56638277
(3'R,5'S,7'S,11'R,17'R,18'R)-7',11',17',18'-tetramethylspiro[cyclohexane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-1,14'-dione
CID 126763583
(6S,8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10022433

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The IUPAC name of (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione (CID 171343487) is (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione.
What is the SMILES notation for (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The canonical SMILES for (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione is C[C@]12CCC(=O)C=C1C1C([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F.
What is the InChIKey of (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The InChIKey is JTGATAHQDSEPQD-ZDAPDXHPSA-N. The full InChI is InChI=1S/C20H24F2O2/c1-18-7-5-10(23)9-13(18)16-17(20(16,21)22)15-11-3-4-14(24)19(11,2)8-6-12(15)18/h9,11-12,15-17H,3-8H2,1-2H3/t11-,12-,15-,16?,17?,18+,19-/m0/s1.
What are the key properties of (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione has a molecular weight of 334.41 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione is sourced from PubChem (CID 171343487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).