(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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

C27H24N2O5S2 — CID 124837276

About (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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

(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 (PubChem CID 124837276) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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.

Molecular Properties

• Compound Name: (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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
• PubChem CID: 124837276
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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
• SMILES: CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@@H]23)ccc1O
• InChI: InChI=1S/C27H24N2O5S2/c1-2-34-17-10-12(8-9-16(17)30)18-19-14-11-15(22(19)35-24-23(18)36-27(33)28-24)21-20(14)25(31)29(26(21)32)13-6-4-3-5-7-13/h3-10,14-15,18-22,30H,2,11H2,1H3,(H,28,33)/t14-,15+,18+,19+,20+,21-,22-/m1/s1
• InChIKey: LFGVLYVBKQSRSC-OOAPAODCSA-N
• XLogP: 4.22
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.22
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,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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?

The IUPAC name of (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 124837276) is (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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.

What is the SMILES notation for (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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?

The canonical SMILES for (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@@H]23)ccc1O.

What is the InChIKey of (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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?

The InChIKey is LFGVLYVBKQSRSC-OOAPAODCSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-2-34-17-10-12(8-9-16(17)30)18-19-14-11-15(22(19)35-24-23(18)36-27(33)28-24)21-20(14)25(31)29(26(21)32)13-6-4-3-5-7-13/h3-10,14-15,18-22,30H,2,11H2,1H3,(H,28,33)/t14-,15+,18+,19+,20+,21-,22-/m1/s1.

What are the key properties of (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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?

(1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 has a molecular weight of 520.63 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11S,12S,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 is sourced from PubChem (CID 124837276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).