[(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate

C34H45ClN4O6S — CID 167299302

About [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate

[(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate (PubChem CID 167299302) has the molecular formula C34H45ClN4O6S and a molecular weight of 673.28 g/mol. Its IUPAC name is [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate
• PubChem CID: 167299302
• Molecular Formula: C34H45ClN4O6S
• Molecular Weight: 673.28 g/mol
• Exact Mass: 672.27
• IUPAC Name: [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate
• SMILES: CCNC(=O)O[C@H]1/C=C\CN(C)C(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C34H45ClN4O6S/c1-5-36-33(41)45-30-10-8-17-38(4)34(2,3)32(40)37-46(42,43)27-14-16-31-29(20-27)39(21-24-12-15-28(24)30)18-7-6-9-23-19-26(35)13-11-25(23)22-44-31/h8,10-11,13-14,16,19-20,24,28,30H,5-7,9,12,15,17-18,21-22H2,1-4H3,(H,36,41)(H,37,40)/b10-8-/t24-,28+,30-/m0/s1
• InChIKey: VNJKYOXGXMWLIH-OLHQRSQWSA-N
• XLogP: 5.29
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.28
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate?

The IUPAC name of [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate (CID 167299302) is [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate.

What is the SMILES notation for [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate?

The canonical SMILES for [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1/C=C\CN(C)C(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate?

The InChIKey is VNJKYOXGXMWLIH-OLHQRSQWSA-N. The full InChI is InChI=1S/C34H45ClN4O6S/c1-5-36-33(41)45-30-10-8-17-38(4)34(2,3)32(40)37-46(42,43)27-14-16-31-29(20-27)39(21-24-12-15-28(24)30)18-7-6-9-23-19-26(35)13-11-25(23)22-44-31/h8,10-11,13-14,16,19-20,24,28,30H,5-7,9,12,15,17-18,21-22H2,1-4H3,(H,36,41)(H,37,40)/b10-8-/t24-,28+,30-/m0/s1.

What are the key properties of [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate?

[(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate has a molecular weight of 673.28 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate is sourced from PubChem (CID 167299302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).