methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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

C36H42ClN7O3S — CID 156512826

IUPACmethyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCN1/N=C\CNCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)NCCC3
InChIInChI=1S/C36H42ClN7O3S/c1-42-34-29-10-11-31(37)30(34)19-25-8-5-15-44(25)40-14-13-38-21-24-18-26(43(2)41-24)22-48-27-17-23-7-4-12-39-33(23)32(20-27)47-16-6-9-28(29)35(42)36(45)46-3/h10-11,14,17-20,38-39H,4-9,12-13,15-16,21-22H2,1-3H3/b25-19+,40-14-
InChIKeyIVKGWQPTSFUZRV-MBWMDHBLSA-N
MW688.30 g/mol
LogP6.54
Rot. Bonds1

About methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 156512826) has the molecular formula C36H42ClN7O3S and a molecular weight of 688.30 g/mol. Its IUPAC name is methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 Namemethyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 CID156512826
Molecular FormulaC36H42ClN7O3S
Molecular Weight688.30 g/mol
Exact Mass687.28
IUPAC Namemethyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)/C=C1\CCCN1/N=C\CNCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)NCCC3
InChIInChI=1S/C36H42ClN7O3S/c1-42-34-29-10-11-31(37)30(34)19-25-8-5-15-44(25)40-14-13-38-21-24-18-26(43(2)41-24)22-48-27-17-23-7-4-12-39-33(23)32(20-27)47-16-6-9-28(29)35(42)36(45)46-3/h10-11,14,17-20,38-39H,4-9,12-13,15-16,21-22H2,1-3H3/b25-19+,40-14-
InChIKeyIVKGWQPTSFUZRV-MBWMDHBLSA-N
XLogP6.54
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.30
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 156512826) is methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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\CNCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)NCCC3.
What is the InChIKey of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 IVKGWQPTSFUZRV-MBWMDHBLSA-N. The full InChI is InChI=1S/C36H42ClN7O3S/c1-42-34-29-10-11-31(37)30(34)19-25-8-5-15-44(25)40-14-13-38-21-24-18-26(43(2)41-24)22-48-27-17-23-7-4-12-39-33(23)32(20-27)47-16-6-9-28(29)35(42)36(45)46-3/h10-11,14,17-20,38-39H,4-9,12-13,15-16,21-22H2,1-3H3/b25-19+,40-14-.
What are the key properties of methyl (11E,17E)-20-chloro-5,25-dimethyl-31-oxa-2-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 688.30 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 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-thia-5,6,9,12,13,25,34-heptazaheptacyclo[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 156512826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).