methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate

C36H41ClN6O3S2 — CID 156512841

About methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate

methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate (PubChem CID 156512841) has the molecular formula C36H41ClN6O3S2 and a molecular weight of 705.35 g/mol. Its IUPAC name is methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate.

Molecular Properties

• Compound Name: methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate
• PubChem CID: 156512841
• Molecular Formula: C36H41ClN6O3S2
• Molecular Weight: 705.35 g/mol
• Exact Mass: 704.24
• IUPAC Name: methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate
• SMILES: COC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCN1/N=C\CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)NCCC3
• InChI: InChI=1S/C36H41ClN6O3S2/c1-41-34-29-10-11-31(37)30(34)19-25-8-5-14-43(25)39-13-16-47-21-24-18-26(42(2)40-24)22-48-27-17-23-7-4-12-38-33(23)32(20-27)46-15-6-9-28(29)35(41)36(44)45-3/h10-11,13,17-20,38H,4-9,12,14-16,21-22H2,1-3H3/b25-19+,39-13-
• InChIKey: KDISTGDXWWBEAU-RIVZOBQRSA-N
• XLogP: 7.68
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.35
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate?

The IUPAC name of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate (CID 156512841) is methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate.

What is the SMILES notation for methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate?

The canonical SMILES for methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCN1/N=C\CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)NCCC3.

What is the InChIKey of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate?

The InChIKey is KDISTGDXWWBEAU-RIVZOBQRSA-N. The full InChI is InChI=1S/C36H41ClN6O3S2/c1-41-34-29-10-11-31(37)30(34)19-25-8-5-14-43(25)39-13-16-47-21-24-18-26(42(2)40-24)22-48-27-17-23-7-4-12-38-33(23)32(20-27)46-15-6-9-28(29)35(41)36(44)45-3/h10-11,13,17-20,38H,4-9,12,14-16,21-22H2,1-3H3/b25-19+,39-13-.

What are the key properties of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate?

methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate has a molecular weight of 705.35 g/mol, XLogP of 7.68, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaheptacyclo[30.7.1.14,7.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylate is sourced from PubChem (CID 156512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).