methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate

C32H42N4O7 — CID 129014383

About methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate

methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate (PubChem CID 129014383) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate
• PubChem CID: 129014383
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3C[C@@H]3[C@H]1CCCCCn1c(nc3ccccc3c1=O)O2
• InChI: InChI=1S/C32H42N4O7/c1-32(2,3)26-28(38)36-17-19(16-24(36)29(39)41-4)42-30-33-23-12-8-7-11-21(23)27(37)35(30)13-9-5-6-10-20-22-14-18(22)15-25(20)43-31(40)34-26/h7-8,11-12,18-20,22,24-26H,5-6,9-10,13-17H2,1-4H3,(H,34,40)/t18?,19-,20-,22+,24+,25-,26-/m1/s1
• InChIKey: VMOKVXDLKJEBBK-HFJNUEPSSA-N
• XLogP: 3.66
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate?

The IUPAC name of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate (CID 129014383) is methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate.

What is the SMILES notation for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate?

The canonical SMILES for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3C[C@@H]3[C@H]1CCCCCn1c(nc3ccccc3c1=O)O2.

What is the InChIKey of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate?

The InChIKey is VMOKVXDLKJEBBK-HFJNUEPSSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-32(2,3)26-28(38)36-17-19(16-24(36)29(39)41-4)42-30-33-23-12-8-7-11-21(23)27(37)35(30)13-9-5-6-10-20-22-14-18(22)15-25(20)43-31(40)34-26/h7-8,11-12,18-20,22,24-26H,5-6,9-10,13-17H2,1-4H3,(H,34,40)/t18?,19-,20-,22+,24+,25-,26-/m1/s1.

What are the key properties of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate?

methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate is sourced from PubChem (CID 129014383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).