(1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H28N2O5S2 — CID 19250834

About (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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 19250834) has the molecular formula C33H28N2O5S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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: 19250834
• Molecular Formula: C33H28N2O5S2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.14
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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](c3cccc(OCc5ccccc5)c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C33H28N2O5S2/c1-39-20-12-10-19(11-13-20)35-31(36)26-22-15-23(27(26)32(35)37)28-25(22)24(29-30(41-28)34-33(38)42-29)18-8-5-9-21(14-18)40-16-17-6-3-2-4-7-17/h2-14,22-28H,15-16H2,1H3,(H,34,38)/t22-,23-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: OMCZHXLRMRQAMB-FJTPXLNLSA-N
• XLogP: 5.70
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250834) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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](c3cccc(OCc5ccccc5)c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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 OMCZHXLRMRQAMB-FJTPXLNLSA-N. The full InChI is InChI=1S/C33H28N2O5S2/c1-39-20-12-10-19(11-13-20)35-31(36)26-22-15-23(27(26)32(35)37)28-25(22)24(29-30(41-28)34-33(38)42-29)18-8-5-9-21(14-18)40-16-17-6-3-2-4-7-17/h2-14,22-28H,15-16H2,1H3,(H,34,38)/t22-,23-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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 596.73 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-14-(4-methoxyphenyl)-9-(3-phenylmethoxyphenyl)-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 19250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).