(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

C28H35F2NO4S — CID 10577859

IUPAC(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
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1
InChIInChI=1S/C28H35F2NO4S/c1-4-7-24-34-22-14-17-18-13-20(29)19-12-16(32)9-10-25(19,2)27(18,30)21(33)15-26(17,3)28(22,35-24)36-23-8-5-6-11-31-23/h5-6,8,11-12,17-18,20-22,24,33H,4,7,9-10,13-15H2,1-3H3/t17-,18-,20-,21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKeyDOKDWFIBCDWNDQ-AZVFZOSASA-N
MW519.65 g/mol
LogP5.56
Rot. Bonds4

About (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

(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 (PubChem CID 10577859) has the molecular formula C28H35F2NO4S and a molecular weight of 519.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10577859
Molecular FormulaC28H35F2NO4S
Molecular Weight519.65 g/mol
Exact Mass519.23
IUPAC Name(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
SMILESCCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1
InChIInChI=1S/C28H35F2NO4S/c1-4-7-24-34-22-14-17-18-13-20(29)19-12-16(32)9-10-25(19,2)27(18,30)21(33)15-26(17,3)28(22,35-24)36-23-8-5-6-11-31-23/h5-6,8,11-12,17-18,20-22,24,33H,4,7,9-10,13-15H2,1-3H3/t17-,18-,20-,21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKeyDOKDWFIBCDWNDQ-AZVFZOSASA-N
XLogP5.56
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
(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,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,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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1.
What is the InChIKey of (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?
The InChIKey is DOKDWFIBCDWNDQ-AZVFZOSASA-N. The full InChI is InChI=1S/C28H35F2NO4S/c1-4-7-24-34-22-14-17-18-13-20(29)19-12-16(32)9-10-25(19,2)27(18,30)21(33)15-26(17,3)28(22,35-24)36-23-8-5-6-11-31-23/h5-6,8,11-12,17-18,20-22,24,33H,4,7,9-10,13-15H2,1-3H3/t17-,18-,20-,21-,22+,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.65 g/mol, XLogP of 5.56, 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,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 is sourced from PubChem (CID 10577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).