dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate

C38H33ClN6O10 — CID 171810780

About dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate

dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate (PubChem CID 171810780) has the molecular formula C38H33ClN6O10 and a molecular weight of 769.17 g/mol. Its IUPAC name is dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate
• PubChem CID: 171810780
• Molecular Formula: C38H33ClN6O10
• Molecular Weight: 769.17 g/mol
• Exact Mass: 768.19
• IUPAC Name: dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate
• SMILES: COC(=O)c1cc2ccc1-c1nc3c(OC)c(C(N)=O)ccc3n1CCn1c(nc3c(OC)c(C(N)=O)ccc31)-c1c(C(=O)OC)ccc(c1Cl)OCCO2
• InChI: InChI=1S/C38H33ClN6O10/c1-50-31-21(33(40)46)7-10-24-29(31)42-35-19-6-5-18(17-23(19)38(49)53-4)54-15-16-55-26-12-9-20(37(48)52-3)27(28(26)39)36-43-30-25(45(36)14-13-44(24)35)11-8-22(34(41)47)32(30)51-2/h5-12,17H,13-16H2,1-4H3,(H2,40,46)(H2,41,47)
• InChIKey: RWXIVWQUHKAXJQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 211.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.17
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate?

The IUPAC name of dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate (CID 171810780) is dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate.

What is the SMILES notation for dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate?

The canonical SMILES for dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate is COC(=O)c1cc2ccc1-c1nc3c(OC)c(C(N)=O)ccc3n1CCn1c(nc3c(OC)c(C(N)=O)ccc31)-c1c(C(=O)OC)ccc(c1Cl)OCCO2.

What is the InChIKey of dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate?

The InChIKey is RWXIVWQUHKAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN6O10/c1-50-31-21(33(40)46)7-10-24-29(31)42-35-19-6-5-18(17-23(19)38(49)53-4)54-15-16-55-26-12-9-20(37(48)52-3)27(28(26)39)36-43-30-25(45(36)14-13-44(24)35)11-8-22(34(41)47)32(30)51-2/h5-12,17H,13-16H2,1-4H3,(H2,40,46)(H2,41,47).

What are the key properties of dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate?

dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate has a molecular weight of 769.17 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate is sourced from PubChem (CID 171810780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).