methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate

About methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate

methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate (PubChem CID 71499043) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate.

Molecular Properties

Compound Name	methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
PubChem CID	71499043
Molecular Formula	C29H41N3O8
Molecular Weight	559.66 g/mol
Exact Mass	559.29
IUPAC Name	methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
SMILES	COC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1ccc3c(c1)CN(C3)C(=O)O2
InChI	InChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-18-22(15-23(32)26(34)37-4)40-28(36)31-16-19-10-11-21(14-20(19)17-31)38-12-8-6-5-7-9-13-39-27(35)30-24/h10-11,14,22-24H,5-9,12-13,15-18H2,1-4H3,(H,30,35)/t22?,23-,24+/m0/s1
InChIKey	LHWXHQBKMONKAZ-YDUIRMPASA-N
XLogP	3.77
TPSA	123.71 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	1
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate?

The IUPAC name of methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate (CID 71499043) is methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate.

What is the SMILES notation for methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate?

The canonical SMILES for methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate is COC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCOc1ccc3c(c1)CN(C3)C(=O)O2.

What is the InChIKey of methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate?

The InChIKey is LHWXHQBKMONKAZ-YDUIRMPASA-N. The full InChI is InChI=1S/C29H41N3O8/c1-29(2,3)24-25(33)32-18-22(15-23(32)26(34)37-4)40-28(36)31-16-19-10-11-21(14-20(19)17-31)38-12-8-6-5-7-9-13-39-27(35)30-24/h10-11,14,22-24H,5-9,12-13,15-18H2,1-4H3,(H,30,35)/t22?,23-,24+/m0/s1.

What are the key properties of methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate?

methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate is sourced from PubChem (CID 71499043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).