methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate

C36H37Cl2N5O3S2 — CID 155691652

IUPACmethyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)C=C(Cl)CC3
InChIInChI=1S/C36H37Cl2N5O3S2/c1-20-32-30(40-42(20)3)19-47-17-23-15-24(43(4)39-23)18-48-25-13-21-8-9-22(37)14-28(21)31(16-25)46-12-6-7-26-27-10-11-29(38)33(32)34(27)41(2)35(26)36(44)45-5/h10-11,13-16H,6-9,12,17-19H2,1-5H3
InChIKeyAVDXMHHJYGXSEX-UHFFFAOYSA-N
MW722.76 g/mol
LogP8.64
Rot. Bonds1

About methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate

methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate (PubChem CID 155691652) has the molecular formula C36H37Cl2N5O3S2 and a molecular weight of 722.76 g/mol. Its IUPAC name is methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate.

Molecular Properties

Compound Namemethyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate
PubChem CID155691652
Molecular FormulaC36H37Cl2N5O3S2
Molecular Weight722.76 g/mol
Exact Mass721.17
IUPAC Namemethyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)C=C(Cl)CC3
InChIInChI=1S/C36H37Cl2N5O3S2/c1-20-32-30(40-42(20)3)19-47-17-23-15-24(43(4)39-23)18-48-25-13-21-8-9-22(37)14-28(21)31(16-25)46-12-6-7-26-27-10-11-29(38)33(32)34(27)41(2)35(26)36(44)45-5/h10-11,13-16H,6-9,12,17-19H2,1-5H3
InChIKeyAVDXMHHJYGXSEX-UHFFFAOYSA-N
XLogP8.64
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate?
The IUPAC name of methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate (CID 155691652) is methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate.
What is the SMILES notation for methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate?
The canonical SMILES for methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)C=C(Cl)CC3.
What is the InChIKey of methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate?
The InChIKey is AVDXMHHJYGXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N5O3S2/c1-20-32-30(40-42(20)3)19-47-17-23-15-24(43(4)39-23)18-48-25-13-21-8-9-22(37)14-28(21)31(16-25)46-12-6-7-26-27-10-11-29(38)33(32)34(27)41(2)35(26)36(44)45-5/h10-11,13-16H,6-9,12,17-19H2,1-5H3.
What are the key properties of methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate?
methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate has a molecular weight of 722.76 g/mol, XLogP of 8.64, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17,32-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31-dodecaene-23-carboxylate is sourced from PubChem (CID 155691652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).