(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

C26H33FO6 — CID 170739013

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](C5CCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H33FO6/c1-23-9-8-16(29)10-15(23)6-7-17-18-11-21-26(20(31)13-28,33-22(32-21)14-4-3-5-14)24(18,2)12-19(30)25(17,23)27/h8-10,14,17-19,21-22,28,30H,3-7,11-13H2,1-2H3/t17-,18?,19-,21+,22+,23-,24-,25-,26+/m0/s1
InChIKeyDBAHGONPZBQBBD-NKBRGBOJSA-N
MW460.54 g/mol
LogP2.81
Rot. Bonds3

About (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

(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 (PubChem CID 170739013) has the molecular formula C26H33FO6 and a molecular weight of 460.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170739013
Molecular FormulaC26H33FO6
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](C5CCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H33FO6/c1-23-9-8-16(29)10-15(23)6-7-17-18-11-21-26(20(31)13-28,33-22(32-21)14-4-3-5-14)24(18,2)12-19(30)25(17,23)27/h8-10,14,17-19,21-22,28,30H,3-7,11-13H2,1-2H3/t17-,18?,19-,21+,22+,23-,24-,25-,26+/m0/s1
InChIKeyDBAHGONPZBQBBD-NKBRGBOJSA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
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,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
(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
(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,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;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 67714591
(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
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](C5CCC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (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?
The InChIKey is DBAHGONPZBQBBD-NKBRGBOJSA-N. The full InChI is InChI=1S/C26H33FO6/c1-23-9-8-16(29)10-15(23)6-7-17-18-11-21-26(20(31)13-28,33-22(32-21)14-4-3-5-14)24(18,2)12-19(30)25(17,23)27/h8-10,14,17-19,21-22,28,30H,3-7,11-13H2,1-2H3/t17-,18?,19-,21+,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.54 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170739013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).