methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate

C33H43FN4O6 — CID 147202429

About methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate

methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate (PubChem CID 147202429) has the molecular formula C33H43FN4O6 and a molecular weight of 610.73 g/mol. Its IUPAC name is methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
• PubChem CID: 147202429
• Molecular Formula: C33H43FN4O6
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.32
• IUPAC Name: methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H](C)[C@H](C)[C@H]1CCC/C=C/c1nc3ccc(F)cc3nc1O2
• InChI: InChI=1S/C33H43FN4O6/c1-18-14-27-22(19(18)2)10-8-7-9-11-24-29(36-25-15-20(34)12-13-23(25)35-24)43-21-16-26(31(40)42-6)38(17-21)30(39)28(33(3,4)5)37-32(41)44-27/h9,11-13,15,18-19,21-22,26-28H,7-8,10,14,16-17H2,1-6H3,(H,37,41)/b11-9+/t18-,19-,21+,22+,26-,27+,28+/m0/s1
• InChIKey: CDOZYGBIFGGHHM-WDLJABFUSA-N
• XLogP: 5.29
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?

The IUPAC name of methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate (CID 147202429) is methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate.

What is the SMILES notation for methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?

The canonical SMILES for methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H](C)[C@H](C)[C@H]1CCC/C=C/c1nc3ccc(F)cc3nc1O2.

What is the InChIKey of methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?

The InChIKey is CDOZYGBIFGGHHM-WDLJABFUSA-N. The full InChI is InChI=1S/C33H43FN4O6/c1-18-14-27-22(19(18)2)10-8-7-9-11-24-29(36-25-15-20(34)12-13-23(25)35-24)43-21-16-26(31(40)42-6)38(17-21)30(39)28(33(3,4)5)37-32(41)44-27/h9,11-13,15,18-19,21-22,26-28H,7-8,10,14,16-17H2,1-6H3,(H,37,41)/b11-9+/t18-,19-,21+,22+,26-,27+,28+/m0/s1.

What are the key properties of methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate?

methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate is sourced from PubChem (CID 147202429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).