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

C24H32F2O4S — CID 10623609

IUPAC(1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1
InChIInChI=1S/C24H32F2O4S/c1-4-5-20-29-19-11-17-16-7-6-14-10-15(27)8-9-21(14,2)23(16,26)18(28)12-22(17,3)24(19,30-20)31-13-25/h8-10,16-20,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyHKWFOIOUBWUYKS-HTDSQAANSA-N
MW454.58 g/mol
LogP4.87
Rot. Bonds4

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

(1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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 (PubChem CID 10623609) has the molecular formula C24H32F2O4S and a molecular weight of 454.58 g/mol. Its IUPAC name is (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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.

Molecular Properties

Compound Name(1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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
PubChem CID10623609
Molecular FormulaC24H32F2O4S
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name(1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1
InChIInChI=1S/C24H32F2O4S/c1-4-5-20-29-19-11-17-16-7-6-14-10-15(27)8-9-21(14,2)23(16,26)18(28)12-22(17,3)24(19,30-20)31-13-25/h8-10,16-20,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyHKWFOIOUBWUYKS-HTDSQAANSA-N
XLogP4.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R,6R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[(3S)-2-oxooxolan-3-yl]sulfanyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 10839803
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
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-bromo-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11081766
2-[(8S,9S,12R,13S)-12-fluoro-11-hydroxy-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 171036514
(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684437
(4R,8S,11S,12R)-8-(2-aminoacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58363011
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-sulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 91618056
(1S,2S,4R,8R,9S,11S,12R,13S)-8-(1,2-dihydroxyethyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11990290
[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-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-oxoethyl] acetate
CID 59986103
[2-[(1S,2S,4R,8S,9R,11S,12R,13R)-12-fluoro-11-hydroxy-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-oxoethyl] acetate
CID 124916985
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-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-oxoethyl] acetate
CID 99565271
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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?
The IUPAC name of (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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 10623609) is (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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.
What is the SMILES notation for (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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?
The canonical SMILES for (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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 is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1.
What is the InChIKey of (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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?
The InChIKey is HKWFOIOUBWUYKS-HTDSQAANSA-N. The full InChI is InChI=1S/C24H32F2O4S/c1-4-5-20-29-19-11-17-16-7-6-14-10-15(27)8-9-21(14,2)23(16,26)18(28)12-22(17,3)24(19,30-20)31-13-25/h8-10,16-20,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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?
(1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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 has a molecular weight of 454.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8R,9S,11S,12R,13S)-12-fluoro-8-(fluoromethylsulfanyl)-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 is sourced from PubChem (CID 10623609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).