methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate

C35H42N4O9 — CID 145379404

About methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate

methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate (PubChem CID 145379404) has the molecular formula C35H42N4O9 and a molecular weight of 662.74 g/mol. Its IUPAC name is methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate
• PubChem CID: 145379404
• Molecular Formula: C35H42N4O9
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.30
• IUPAC Name: methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)COc1cccc(c1)-c1nc3ccc4c(c3nc1O2)OC(C)(C)O4
• InChI: InChI=1S/C35H42N4O9/c1-33(2,3)28-30(40)39-16-21(15-23(39)31(41)43-8)46-29-25(36-22-12-13-24-27(26(22)37-29)48-35(6,7)47-24)19-10-9-11-20(14-19)44-17-34(4,5)18-45-32(42)38-28/h9-14,21,23,28H,15-18H2,1-8H3,(H,38,42)/t21-,23+,28-/m1/s1
• InChIKey: YUIKCWWOXUSUJN-ZLIGTFTASA-N
• XLogP: 4.88
• TPSA: 147.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate?

The IUPAC name of methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate (CID 145379404) is methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate.

What is the SMILES notation for methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate?

The canonical SMILES for methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)COc1cccc(c1)-c1nc3ccc4c(c3nc1O2)OC(C)(C)O4.

What is the InChIKey of methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate?

The InChIKey is YUIKCWWOXUSUJN-ZLIGTFTASA-N. The full InChI is InChI=1S/C35H42N4O9/c1-33(2,3)28-30(40)39-16-21(15-23(39)31(41)43-8)46-29-25(36-22-12-13-24-27(26(22)37-29)48-35(6,7)47-24)19-10-9-11-20(14-19)44-17-34(4,5)18-45-32(42)38-28/h9-14,21,23,28H,15-18H2,1-8H3,(H,38,42)/t21-,23+,28-/m1/s1.

What are the key properties of methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate?

methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate has a molecular weight of 662.74 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate is sourced from PubChem (CID 145379404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).