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

C24H34F2O5S — CID 154699824

IUPAC12,19-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
SMILESCCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(S(C)=O)O1
InChIInChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3
InChIKeyNRNSNRMSVJBVDG-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.76
Rot. Bonds3

About 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

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 (PubChem CID 154699824) has the molecular formula C24H34F2O5S and a molecular weight of 472.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,19-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
PubChem CID154699824
Molecular FormulaC24H34F2O5S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC Name12,19-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
SMILESCCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(S(C)=O)O1
InChIInChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3
InChIKeyNRNSNRMSVJBVDG-UHFFFAOYSA-N
XLogP3.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 18664886
(1S,2S,4R,6R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-8-pyridin-2-ylsulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 10577859
(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
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2,2-dichloroacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800730
(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
(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
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22792532
(8S,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67895390
(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,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 169436627
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(S(C)=O)O1.
What is the InChIKey of 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?
The InChIKey is NRNSNRMSVJBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 472.59 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154699824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).