ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate

About ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate

ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate (PubChem CID 167208948) has the molecular formula C39H39ClN4O3S2 and a molecular weight of 711.35 g/mol. Its IUPAC name is ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate.

Molecular Properties

Compound Name	ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate
PubChem CID	167208948
Molecular Formula	C39H39ClN4O3S2
Molecular Weight	711.35 g/mol
Exact Mass	710.22
IUPAC Name	ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate
SMILES	CCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn3c1CCC3)CCCc1nc(C)c(s1)CSc1cc(c3ccccc3c1)OCCC2
InChI	InChI=1S/C39H39ClN4O3S2/c1-4-46-39(45)38-27-12-9-19-47-32-21-25(20-24-10-5-6-11-26(24)32)48-22-33-23(2)41-34(49-33)15-7-13-30-36(31-14-8-18-44(31)42-30)35-29(40)17-16-28(27)37(35)43(38)3/h5-6,10-11,16-17,20-21H,4,7-9,12-15,18-19,22H2,1-3H3
InChIKey	URVBIUHNBMSGOF-UHFFFAOYSA-N
XLogP	9.53
TPSA	71.17 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	2
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.35
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate?

The IUPAC name of ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate (CID 167208948) is ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate.

What is the SMILES notation for ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate?

The canonical SMILES for ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate is CCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn3c1CCC3)CCCc1nc(C)c(s1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate?

The InChIKey is URVBIUHNBMSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN4O3S2/c1-4-46-39(45)38-27-12-9-19-47-32-21-25(20-24-10-5-6-11-26(24)32)48-22-33-23(2)41-34(49-33)15-7-13-30-36(31-14-8-18-44(31)42-30)35-29(40)17-16-28(27)37(35)43(38)3/h5-6,10-11,16-17,20-21H,4,7-9,12-15,18-19,22H2,1-3H3.

What are the key properties of ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate?

ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate has a molecular weight of 711.35 g/mol, XLogP of 9.53, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 20-chloro-5,25-dimethyl-31-oxa-2,41-dithia-6,12,13,25-tetrazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylate is sourced from PubChem (CID 167208948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).