(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C25H19NO5S2 — CID 98146563

IUPAC(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@H](c2ccccc2O)c2sc(=O)n(-c4ccccc4)c2S[C@@H]31
InChIInChI=1S/C25H19NO5S2/c27-15-9-5-4-8-12(15)16-17-13-10-14(19-18(13)23(28)31-24(19)29)20(17)32-22-21(16)33-25(30)26(22)11-6-2-1-3-7-11/h1-9,13-14,16-20,27H,10H2/t13-,14+,16-,17-,18+,19+,20-/m0/s1
InChIKeyARUMZEVBQXCFRH-RKPHXGNDSA-N
MW477.56 g/mol
LogP3.79
Rot. Bonds2

About (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98146563) has the molecular formula C25H19NO5S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID98146563
Molecular FormulaC25H19NO5S2
Molecular Weight477.56 g/mol
Exact Mass477.07
IUPAC Name(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@H](c2ccccc2O)c2sc(=O)n(-c4ccccc4)c2S[C@@H]31
InChIInChI=1S/C25H19NO5S2/c27-15-9-5-4-8-12(15)16-17-13-10-14(19-18(13)23(28)31-24(19)29)20(17)32-22-21(16)33-25(30)26(22)11-6-2-1-3-7-11/h1-9,13-14,16-20,27H,10H2/t13-,14+,16-,17-,18+,19+,20-/m0/s1
InChIKeyARUMZEVBQXCFRH-RKPHXGNDSA-N
XLogP3.79
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,9S,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98146562
(1R,2S,9R,10R,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98170758
(1R,2S,9R,10S,11R,12R,16S)-5-benzyl-9-(5-bromo-2-hydroxyphenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98170756
2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124767470
(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 7112327
(1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98176334
(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 124764587
(1R,2S,9S,10S,11R,12R,16R)-9-(2-hydroxy-5-nitrophenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769342
(1R,2R,9S,10R,11S,12S,16S)-9-(2-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124734371
(1R,2R,9R,10S,11S,12S,16R)-9-(2-hydroxyphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250831
(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
CID 98176346
ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18865543

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98146563) is (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@H](c2ccccc2O)c2sc(=O)n(-c4ccccc4)c2S[C@@H]31.
What is the InChIKey of (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is ARUMZEVBQXCFRH-RKPHXGNDSA-N. The full InChI is InChI=1S/C25H19NO5S2/c27-15-9-5-4-8-12(15)16-17-13-10-14(19-18(13)23(28)31-24(19)29)20(17)32-22-21(16)33-25(30)26(22)11-6-2-1-3-7-11/h1-9,13-14,16-20,27H,10H2/t13-,14+,16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 477.56 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).