(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

C19H13Br2NO5S2 — CID 124769381

About (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

(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 (PubChem CID 124769381) has the molecular formula C19H13Br2NO5S2 and a molecular weight of 559.26 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 124769381
• Molecular Formula: C19H13Br2NO5S2
• Molecular Weight: 559.26 g/mol
• Exact Mass: 556.86
• IUPAC Name: (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
• SMILES: O=C1OC(=O)[C@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@@H](c2cc(Br)cc(Br)c2O)c2sc(=O)[nH]c2S[C@@H]31
• InChI: InChI=1S/C19H13Br2NO5S2/c20-4-1-6(13(23)8(21)2-4)10-9-5-3-7(12-11(5)17(24)27-18(12)25)14(9)28-16-15(10)29-19(26)22-16/h1-2,5,7,9-12,14,23H,3H2,(H,22,26)/t5-,7+,9-,10+,11+,12-,14-/m0/s1
• InChIKey: SYWKMBWKEDYMJX-LGLZJOPZSA-N
• XLogP: 3.85
• TPSA: 96.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.26
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1OC(=O)[C@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1[C@@H](c2cc(Br)cc(Br)c2O)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of (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?

The InChIKey is SYWKMBWKEDYMJX-LGLZJOPZSA-N. The full InChI is InChI=1S/C19H13Br2NO5S2/c20-4-1-6(13(23)8(21)2-4)10-9-5-3-7(12-11(5)17(24)27-18(12)25)14(9)28-16-15(10)29-19(26)22-16/h1-2,5,7,9-12,14,23H,3H2,(H,22,26)/t5-,7+,9-,10+,11+,12-,14-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 559.26 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 124769381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).