ethyl N-[(19R,22R,23R,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-methylcarbamate

C35H47ClN4O6S — CID 146595600

About ethyl N-[(19R,22R,23R,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-methylcarbamate

ethyl N-[(19R,22R,23R,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-methylcarbamate (PubChem CID 146595600) has the molecular formula C35H47ClN4O6S and a molecular weight of 687.30 g/mol. Its IUPAC name is ethyl N-[(19R,22R,23R,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-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(19R,22R,23R,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-methylcarbamate
• PubChem CID: 146595600
• Molecular Formula: C35H47ClN4O6S
• Molecular Weight: 687.30 g/mol
• Exact Mass: 686.29
• IUPAC Name: ethyl N-[(19R,22R,23R,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-methylcarbamate
• SMILES: CCOC(=O)N(C)[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/C35H47ClN4O6S/c1-6-45-34(42)39(5)30-11-9-18-38(4)35(2,3)33(41)37-47(43,44)28-15-17-32-31(21-28)40(22-25-13-16-29(25)30)19-8-7-10-24-20-27(36)14-12-26(24)23-46-32/h9,11-12,14-15,17,20-21,25,29-30H,6-8,10,13,16,18-19,22-23H2,1-5H3,(H,37,41)/b11-9-/t25-,29+,30+/m0/s1
• InChIKey: IHDJTFFEYQCVFS-CODHNWSASA-N
• XLogP: 5.63
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.30
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 ethyl N-[(19R,22R,23R,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-methylcarbamate?

The IUPAC name of ethyl N-[(19R,22R,23R,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-methylcarbamate (CID 146595600) is ethyl N-[(19R,22R,23R,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-methylcarbamate.

What is the SMILES notation for ethyl N-[(19R,22R,23R,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-methylcarbamate?

The canonical SMILES for ethyl N-[(19R,22R,23R,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-methylcarbamate is CCOC(=O)N(C)[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 ethyl N-[(19R,22R,23R,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-methylcarbamate?

The InChIKey is IHDJTFFEYQCVFS-CODHNWSASA-N. The full InChI is InChI=1S/C35H47ClN4O6S/c1-6-45-34(42)39(5)30-11-9-18-38(4)35(2,3)33(41)37-47(43,44)28-15-17-32-31(21-28)40(22-25-13-16-29(25)30)19-8-7-10-24-20-27(36)14-12-26(24)23-46-32/h9,11-12,14-15,17,20-21,25,29-30H,6-8,10,13,16,18-19,22-23H2,1-5H3,(H,37,41)/b11-9-/t25-,29+,30+/m0/s1.

What are the key properties of ethyl N-[(19R,22R,23R,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-methylcarbamate?

ethyl N-[(19R,22R,23R,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-methylcarbamate has a molecular weight of 687.30 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(19R,22R,23R,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-methylcarbamate is sourced from PubChem (CID 146595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).