(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C26H29FO6S — CID 143857012

IUPAC(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2C3C[C@H]4OC(c5cccs5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C26H29FO6S/c1-13-9-17-16-11-20-26(22(30)31,33-21(32-20)18-5-4-8-34-18)24(16,3)12-19(29)25(17,27)23(2)7-6-14(28)10-15(13)23/h4-8,10,13,16-17,19-21,29H,9,11-12H2,1-3H3,(H,30,31)/t13-,16?,17-,19-,20+,21?,23-,24-,25-,26-/m0/s1
InChIKeyIEUQZLOVAQFGKA-SMDCNAQWSA-N
MW488.58 g/mol
LogP4.21
Rot. Bonds2

About (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 143857012) has the molecular formula C26H29FO6S and a molecular weight of 488.58 g/mol. Its IUPAC name is (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
PubChem CID143857012
Molecular FormulaC26H29FO6S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2C3C[C@H]4OC(c5cccs5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C26H29FO6S/c1-13-9-17-16-11-20-26(22(30)31,33-21(32-20)18-5-4-8-34-18)24(16,3)12-19(29)25(17,27)23(2)7-6-14(28)10-15(13)23/h4-8,10,13,16-17,19-21,29H,9,11-12H2,1-3H3,(H,30,31)/t13-,16?,17-,19-,20+,21?,23-,24-,25-,26-/m0/s1
InChIKeyIEUQZLOVAQFGKA-SMDCNAQWSA-N
XLogP4.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid with MolForge

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Related Compounds

ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143857011
S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58529111
(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,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane
CID 158584465
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(2-methyl-4-pyridinyl)methyl]thiophen-2-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174348830
(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)-6-[5-[(3-ethylphenyl)methyl]thiophen-2-yl]-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 174348832
2-[(1S,2R,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetic acid
CID 126968809
(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
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(phenylsulfanylmethyl)phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 56681837
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The IUPAC name of (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 143857012) is (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.
What is the SMILES notation for (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The canonical SMILES for (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is C[C@H]1C[C@H]2C3C[C@H]4OC(c5cccs5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The InChIKey is IEUQZLOVAQFGKA-SMDCNAQWSA-N. The full InChI is InChI=1S/C26H29FO6S/c1-13-9-17-16-11-20-26(22(30)31,33-21(32-20)18-5-4-8-34-18)24(16,3)12-19(29)25(17,27)23(2)7-6-14(28)10-15(13)23/h4-8,10,13,16-17,19-21,29H,9,11-12H2,1-3H3,(H,30,31)/t13-,16?,17-,19-,20+,21?,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 143857012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).