(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

C33H45F2NO5 — CID 90858724

IUPAC(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESC[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)CN4CCC(F)CC4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H45F2NO5/c1-30-13-10-23(37)16-21(30)8-9-24-25-17-28-33(31(25,2)18-26(38)32(24,30)35,27(39)19-36-14-11-22(34)12-15-36)41-29(40-28)20-6-4-3-5-7-20/h8,10,13,20,22,24-26,28-29,38H,3-7,9,11-12,14-19H2,1-2H3/t24-,25-,26-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKeyOWDGDAQIUOQYSC-YAXPHXTRSA-N
MW573.72 g/mol
LogP5.03
Rot. Bonds4

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (PubChem CID 90858724) has the molecular formula C33H45F2NO5 and a molecular weight of 573.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
PubChem CID90858724
Molecular FormulaC33H45F2NO5
Molecular Weight573.72 g/mol
Exact Mass573.33
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESC[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)CN4CCC(F)CC4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H45F2NO5/c1-30-13-10-23(37)16-21(30)8-9-24-25-17-28-33(31(25,2)18-26(38)32(24,30)35,27(39)19-36-14-11-22(34)12-15-36)41-29(40-28)20-6-4-3-5-7-20/h8,10,13,20,22,24-26,28-29,38H,3-7,9,11-12,14-19H2,1-2H3/t24-,25-,26-,28+,29+,30-,31-,32-,33+/m0/s1
InChIKeyOWDGDAQIUOQYSC-YAXPHXTRSA-N
XLogP5.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-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,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 15987082
(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
(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91293638
[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate
CID 91470632
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91604910
[2-[(9R,11S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 91485365
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 10185785
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91024624
CID 91156427
CID 91156427
(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 91605909
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate
CID 59445588

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (CID 90858724) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is C[C@]12C=CC(=O)CC1=CC[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)CN4CCC(F)CC4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The InChIKey is OWDGDAQIUOQYSC-YAXPHXTRSA-N. The full InChI is InChI=1S/C33H45F2NO5/c1-30-13-10-23(37)16-21(30)8-9-24-25-17-28-33(31(25,2)18-26(38)32(24,30)35,27(39)19-36-14-11-22(34)12-15-36)41-29(40-28)20-6-4-3-5-7-20/h8,10,13,20,22,24-26,28-29,38H,3-7,9,11-12,14-19H2,1-2H3/t24-,25-,26-,28+,29+,30-,31-,32-,33+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one has a molecular weight of 573.72 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 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)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is sourced from PubChem (CID 90858724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).