(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

C26H22N2O5S2 — CID 19250831

About (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

(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 (PubChem CID 19250831) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 19250831
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: (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
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C26H22N2O5S2/c1-33-12-8-6-11(7-9-12)28-24(30)19-14-10-15(20(19)25(28)31)21-18(14)17(13-4-2-3-5-16(13)29)22-23(34-21)27-26(32)35-22/h2-9,14-15,17-21,29H,10H2,1H3,(H,27,32)/t14-,15-,17+,18+,19+,20+,21-/m1/s1
• InChIKey: LHZBDKMFUREYLL-OVVZZONRSA-N
• XLogP: 3.83
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.83
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (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?

The InChIKey is LHZBDKMFUREYLL-OVVZZONRSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-33-12-8-6-11(7-9-12)28-24(30)19-14-10-15(20(19)25(28)31)21-18(14)17(13-4-2-3-5-16(13)29)22-23(34-21)27-26(32)35-22/h2-9,14-15,17-21,29H,10H2,1H3,(H,27,32)/t14-,15-,17+,18+,19+,20+,21-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 506.61 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 19250831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).