(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C24H30F2O6 — CID 170738359

IUPAC(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C24H30F2O6/c1-4-20-31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,2)23(14,26)17(29)10-22(13,3)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19-20,27,29H,4,8-11H2,1-3H3/t13-,14-,16-,17-,19+,20+,21-,22-,23-,24+/m0/s1
InChIKeyFUQBZBOMEJTMAJ-FPOSXJETSA-N
MW452.49 g/mol
LogP2.37
Rot. Bonds3

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 170738359) has the molecular formula C24H30F2O6 and a molecular weight of 452.49 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID170738359
Molecular FormulaC24H30F2O6
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C24H30F2O6/c1-4-20-31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,2)23(14,26)17(29)10-22(13,3)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19-20,27,29H,4,8-11H2,1-3H3/t13-,14-,16-,17-,19+,20+,21-,22-,23-,24+/m0/s1
InChIKeyFUQBZBOMEJTMAJ-FPOSXJETSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-butanoyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 149228880
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 6602170
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(5-methylthiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174348809
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(4-fluorothiophen-3-yl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738622
[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen carbonate
CID 139308318
[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] acetate
CID 45358825
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738611
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507146
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174272605
(2S,4R,6S,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 142348600
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 56671781

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 170738359) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is FUQBZBOMEJTMAJ-FPOSXJETSA-N. The full InChI is InChI=1S/C24H30F2O6/c1-4-20-31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,2)23(14,26)17(29)10-22(13,3)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19-20,27,29H,4,8-11H2,1-3H3/t13-,14-,16-,17-,19+,20+,21-,22-,23-,24+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 452.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 170738359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).