methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate

C36H43N3O4 — CID 126627513

About methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate

methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate (PubChem CID 126627513) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate
• PubChem CID: 126627513
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate
• SMILES: COC(=O)Cc1c(C)cn2nc3cc2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(C)cc1-c1cccc-3c1
• InChI: InChI=1S/C36H43N3O4/c1-24-12-13-33-30(19-24)27-10-8-11-28(20-27)31-22-32-35(29(21-34(40)41-5)25(2)23-39(32)37-31)38-16-14-36(4,15-17-38)42-18-7-6-9-26(3)43-33/h8,10-13,19-20,22-23,26H,6-7,9,14-18,21H2,1-5H3/t26-/m0/s1
• InChIKey: WRLAWNWBZFWDCA-SANMLTNESA-N
• XLogP: 7.33
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate?

The IUPAC name of methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate (CID 126627513) is methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate.

What is the SMILES notation for methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate?

The canonical SMILES for methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate is COC(=O)Cc1c(C)cn2nc3cc2c1N1CCC(C)(CC1)OCCCC[C@H](C)Oc1ccc(C)cc1-c1cccc-3c1.

What is the InChIKey of methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate?

The InChIKey is WRLAWNWBZFWDCA-SANMLTNESA-N. The full InChI is InChI=1S/C36H43N3O4/c1-24-12-13-33-30(19-24)27-10-8-11-28(20-27)31-22-32-35(29(21-34(40)41-5)25(2)23-39(32)37-31)38-16-14-36(4,15-17-38)42-18-7-6-9-26(3)43-33/h8,10-13,19-20,22-23,26H,6-7,9,14-18,21H2,1-5H3/t26-/m0/s1.

What are the key properties of methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate?

methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate has a molecular weight of 581.76 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(22S)-4,17,22,28-tetramethyl-21,27-dioxa-1,6,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,7,9(34),10,12,14(33),15(20),16,18-decaen-3-yl]acetate is sourced from PubChem (CID 126627513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).