(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione

C25H33FO7 — CID 15908078

IUPAC(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H33FO7/c1-4-5-21-32-20-10-14-15-9-17(29)16-8-13(28)6-7-22(16,2)24(15,26)18(30)11-23(14,3)25(20,33-21)19(31)12-27/h8,14-15,18,20-21,27,30H,4-7,9-12H2,1-3H3/t14-,15-,18-,20+,21+,22-,23-,24-,25+/m0/s1
InChIKeyLBRIEZFUFBASNQ-MHYWFJNPSA-N
MW464.53 g/mol
LogP2.21
Rot. Bonds4

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione

(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione (PubChem CID 15908078) has the molecular formula C25H33FO7 and a molecular weight of 464.53 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione
PubChem CID15908078
Molecular FormulaC25H33FO7
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H33FO7/c1-4-5-21-32-20-10-14-15-9-17(29)16-8-13(28)6-7-22(16,2)24(15,26)18(30)11-23(14,3)25(20,33-21)19(31)12-27/h8,14-15,18,20-21,27,30H,4-7,9-12H2,1-3H3/t14-,15-,18-,20+,21+,22-,23-,24-,25+/m0/s1
InChIKeyLBRIEZFUFBASNQ-MHYWFJNPSA-N
XLogP2.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione with MolForge

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Related Compounds

4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one
CID 177352803
diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
CID 10793200
(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
(2S,3S,4S,5R)-6-[2-[(9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10146421
(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 54373649
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 56840847
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 53461486
12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 154699824
(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
(1S,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-diene-16,19-dione
CID 46782033
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-butanoyl-12,19-difluoro-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 149228880
(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,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione?
The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione (CID 15908078) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione.
What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione?
The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione?
The InChIKey is LBRIEZFUFBASNQ-MHYWFJNPSA-N. The full InChI is InChI=1S/C25H33FO7/c1-4-5-21-32-20-10-14-15-9-17(29)16-8-13(28)6-7-22(16,2)24(15,26)18(30)11-23(14,3)25(20,33-21)19(31)12-27/h8,14-15,18,20-21,27,30H,4-7,9-12H2,1-3H3/t14-,15-,18-,20+,21+,22-,23-,24-,25+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione?
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione has a molecular weight of 464.53 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione is sourced from PubChem (CID 15908078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).