trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C47H65N3O9 — CID 160767245

About trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 160767245) has the molecular formula C47H65N3O9 and a molecular weight of 816.05 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 160767245
• Molecular Formula: C47H65N3O9
• Molecular Weight: 816.05 g/mol
• Exact Mass: 815.47
• IUPAC Name: trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1cc3c(OCCN4CCOCC4)cccc3nc1O2)C(=O)OCC
• InChI: InChI=1S/C47H65N3O9/c1-6-33-28-47(33,45(54)56-7-2)29-39(51)38-26-34-30-50(38)44(53)36(46(3,4)5)27-42(52)59-40-17-11-15-31(40)13-9-8-10-14-32-25-35-37(48-43(32)58-34)16-12-18-41(35)57-24-21-49-19-22-55-23-20-49/h6,12,16,18,25,31,33-34,36,38,40H,1,7-11,13-15,17,19-24,26-30H2,2-5H3/t31-,33-,34-,36-,38+,40-,47-/m1/s1
• InChIKey: RYVKYGVBFYWOFX-DVCXHXRDSA-N
• XLogP: 6.89
• TPSA: 133.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.05
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 160767245) is trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1cc3c(OCCN4CCOCC4)cccc3nc1O2)C(=O)OCC.

What is the InChIKey of trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is RYVKYGVBFYWOFX-DVCXHXRDSA-N. The full InChI is InChI=1S/C47H65N3O9/c1-6-33-28-47(33,45(54)56-7-2)29-39(51)38-26-34-30-50(38)44(53)36(46(3,4)5)27-42(52)59-40-17-11-15-31(40)13-9-8-10-14-32-25-35-37(48-43(32)58-34)16-12-18-41(35)57-24-21-49-19-22-55-23-20-49/h6,12,16,18,25,31,33-34,36,38,40H,1,7-11,13-15,17,19-24,26-30H2,2-5H3/t31-,33-,34-,36-,38+,40-,47-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 816.05 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-1-[2-[(1R,18R,22R,26S,29S)-26-tert-butyl-9-(2-morpholin-4-ylethoxy)-24,27-dioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-29-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 160767245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).