(1S,2R,9R,10S,11R,12S,16R)-9-(4-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 51707198

About (1S,2R,9R,10S,11R,12S,16R)-9-(4-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

(1S,2R,9R,10S,11R,12S,16R)-9-(4-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 51707198) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (1S,2R,9R,10S,11R,12S,16R)-9-(4-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: (1S,2R,9R,10S,11R,12S,16R)-9-(4-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: 51707198
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: (1S,2R,9R,10S,11R,12S,16R)-9-(4-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](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C26H22N2O5S2/c1-33-14-8-4-12(5-9-14)28-24(30)19-15-10-16(20(19)25(28)31)21-18(15)17(11-2-6-13(29)7-3-11)22-23(34-21)27-26(32)35-22/h2-9,15-21,29H,10H2,1H3,(H,27,32)/t15-,16-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: HUWXDLTXHKPPLB-NUNROCCHSA-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 (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 51707198) is (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 (1S,2R,9R,10S,11R,12S,16R)-9-(4-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](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 HUWXDLTXHKPPLB-NUNROCCHSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-33-14-8-4-12(5-9-14)28-24(30)19-15-10-16(20(19)25(28)31)21-18(15)17(11-2-6-13(29)7-3-11)22-23(34-21)27-26(32)35-22/h2-9,15-21,29H,10H2,1H3,(H,27,32)/t15-,16-,17-,18-,19-,20-,21+/m0/s1.

What are the key properties of (1S,2R,9R,10S,11R,12S,16R)-9-(4-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?

(1S,2R,9R,10S,11R,12S,16R)-9-(4-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 (1S,2R,9R,10S,11R,12S,16R)-9-(4-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 51707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).