methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate

C34H43N3O7 — CID 160576543

About methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate

methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate (PubChem CID 160576543) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate
• PubChem CID: 160576543
• Molecular Formula: C34H43N3O7
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.31
• IUPAC Name: methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCC/C=C/c1nc3ccc(OC)cc3nc1O2
• InChI: InChI=1S/C34H43N3O7/c1-34(2,3)24-17-30(38)44-29-14-19-13-23(19)22(29)9-7-6-8-10-26-31(36-27-15-20(41-4)11-12-25(27)35-26)43-21-16-28(33(40)42-5)37(18-21)32(24)39/h8,10-12,15,19,21-24,28-29H,6-7,9,13-14,16-18H2,1-5H3/b10-8+/t19-,21+,22+,23-,24+,28-,29+/m0/s1
• InChIKey: VIXQUYLWPQIBHP-YCKALGHZSA-N
• XLogP: 4.98
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The IUPAC name of methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate (CID 160576543) is methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate.

What is the SMILES notation for methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The canonical SMILES for methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCC/C=C/c1nc3ccc(OC)cc3nc1O2.

What is the InChIKey of methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

The InChIKey is VIXQUYLWPQIBHP-YCKALGHZSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-34(2,3)24-17-30(38)44-29-14-19-13-23(19)22(29)9-7-6-8-10-26-31(36-27-15-20(41-4)11-12-25(27)35-26)43-21-16-28(33(40)42-5)37(18-21)32(24)39/h8,10-12,15,19,21-24,28-29H,6-7,9,13-14,16-18H2,1-5H3/b10-8+/t19-,21+,22+,23-,24+,28-,29+/m0/s1.

What are the key properties of methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate?

methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate has a molecular weight of 605.73 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate is sourced from PubChem (CID 160576543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).