(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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

C26H28F2O6S — CID 171745075

IUPAC(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@H](c5sccc5F)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H28F2O6S/c1-23-7-5-14(30)9-13(23)3-4-15-16-10-20-26(19(32)12-29,24(16,2)11-18(31)25(15,23)28)34-22(33-20)21-17(27)6-8-35-21/h5-9,15-16,18,20,22,29,31H,3-4,10-12H2,1-2H3/t15-,16-,18-,20+,22-,23-,24-,25-,26+/m0/s1
InChIKeyPYHNORNUIIFZOP-IAWOSOGQSA-N
MW506.57 g/mol
LogP3.58
Rot. Bonds3

About (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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

(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 (PubChem CID 171745075) has the molecular formula C26H28F2O6S and a molecular weight of 506.57 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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.

Molecular Properties

Compound Name(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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
PubChem CID171745075
Molecular FormulaC26H28F2O6S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC Name(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@H](c5sccc5F)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H28F2O6S/c1-23-7-5-14(30)9-13(23)3-4-15-16-10-20-26(19(32)12-29,24(16,2)11-18(31)25(15,23)28)34-22(33-20)21-17(27)6-8-35-21/h5-9,15-16,18,20,22,29,31H,3-4,10-12H2,1-2H3/t15-,16-,18-,20+,22-,23-,24-,25-,26+/m0/s1
InChIKeyPYHNORNUIIFZOP-IAWOSOGQSA-N
XLogP3.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 with MolForge

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Related Compounds

(1S,4R,6R,8S,9S,11S,12R,13S)-6-cyclobutyl-12-fluoro-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 170739013
6,6-diethyl-12-fluoro-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 53447415
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 121231051
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12-fluoro-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 134491727
(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]phenyl]-12-fluoro-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 139443556
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[6-[(2R)-2-(4-aminophenyl)propyl]-3-pyridinyl]-12-fluoro-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 161288428
(1S,2S,4R,6S,8R,9S,11R,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 99566678
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-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 174273213
(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[3-(methylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 139443455
(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-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 134491941
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-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 134491869
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-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;propanal
CID 88833989

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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?
The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 171745075) is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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.
What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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?
The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@H](c5sccc5F)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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?
The InChIKey is PYHNORNUIIFZOP-IAWOSOGQSA-N. The full InChI is InChI=1S/C26H28F2O6S/c1-23-7-5-14(30)9-13(23)3-4-15-16-10-20-26(19(32)12-29,24(16,2)11-18(31)25(15,23)28)34-22(33-20)21-17(27)6-8-35-21/h5-9,15-16,18,20,22,29,31H,3-4,10-12H2,1-2H3/t15-,16-,18-,20+,22-,23-,24-,25-,26+/m0/s1.
What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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?
(1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 has a molecular weight of 506.57 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-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 is sourced from PubChem (CID 171745075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).