(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

C19H14N2O7S2 — CID 124769342

IUPAC(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
SMILESO=C1OC(=O)[C@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@@H]31
InChIInChI=1S/C19H14N2O7S2/c22-9-2-1-5(21(26)27)3-6(9)10-11-7-4-8(13-12(7)17(23)28-18(13)24)14(11)29-16-15(10)30-19(25)20-16/h1-3,7-8,10-14,22H,4H2,(H,20,25)/t7-,8+,10+,11-,12+,13-,14-/m0/s1
InChIKeyQXNADULDDZGURB-LINFNCPDSA-N
MW446.46 g/mol
LogP2.24
Rot. Bonds2

About (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

(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 (PubChem CID 124769342) has the molecular formula C19H14N2O7S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124769342
Molecular FormulaC19H14N2O7S2
Molecular Weight446.46 g/mol
Exact Mass446.02
IUPAC Name(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
SMILESO=C1OC(=O)[C@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@@H]31
InChIInChI=1S/C19H14N2O7S2/c22-9-2-1-5(21(26)27)3-6(9)10-11-7-4-8(13-12(7)17(23)28-18(13)24)14(11)29-16-15(10)30-19(25)20-16/h1-3,7-8,10-14,22H,4H2,(H,20,25)/t7-,8+,10+,11-,12+,13-,14-/m0/s1
InChIKeyQXNADULDDZGURB-LINFNCPDSA-N
XLogP2.24
TPSA139.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1R,2S,9S,10S,11R,12R,16R)-9-(3,5-dibromo-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 124769381
dimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290224
dimethyl (5S,6R,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290222
dimethyl (5R,6S,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 124767380
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-14-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 19250916
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51525205
(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579251
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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]propanoic acid
CID 99678257

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OC(=O)[C@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S[C@@H]31.
What is the InChIKey of (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?
The InChIKey is QXNADULDDZGURB-LINFNCPDSA-N. The full InChI is InChI=1S/C19H14N2O7S2/c22-9-2-1-5(21(26)27)3-6(9)10-11-7-4-8(13-12(7)17(23)28-18(13)24)14(11)29-16-15(10)30-19(25)20-16/h1-3,7-8,10-14,22H,4H2,(H,20,25)/t7-,8+,10+,11-,12+,13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.46 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124769342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).