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

C33H26BrClN2O5S2 — CID 19250535

About (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 19250535) has the molecular formula C33H26BrClN2O5S2 and a molecular weight of 710.07 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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: 19250535
• Molecular Formula: C33H26BrClN2O5S2
• Molecular Weight: 710.07 g/mol
• Exact Mass: 708.02
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@@H]23)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C33H26BrClN2O5S2/c1-41-23-12-16(4-11-22(23)42-14-15-2-7-18(35)8-3-15)24-25-20-13-21(28(25)43-30-29(24)44-33(40)36-30)27-26(20)31(38)37(32(27)39)19-9-5-17(34)6-10-19/h2-12,20-21,24-28H,13-14H2,1H3,(H,36,40)/t20-,21-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: YAOOVZOOSOAZOF-ILHWUPPESA-N
• XLogP: 7.12
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.07
LogP ≤ 5	7.12
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-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 19250535) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@@H]23)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 YAOOVZOOSOAZOF-ILHWUPPESA-N. The full InChI is InChI=1S/C33H26BrClN2O5S2/c1-41-23-12-16(4-11-22(23)42-14-15-2-7-18(35)8-3-15)24-25-20-13-21(28(25)43-30-29(24)44-33(40)36-30)27-26(20)31(38)37(32(27)39)19-9-5-17(34)6-10-19/h2-12,20-21,24-28H,13-14H2,1H3,(H,36,40)/t20-,21-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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)-14-(4-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 710.07 g/mol, XLogP of 7.12, 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-bromophenyl)-9-[4-[(4-chlorophenyl)methoxy]-3-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 19250535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).