(1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde

C35H44F2N4O6 — CID 140631041

About (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde

(1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde (PubChem CID 140631041) has the molecular formula C35H44F2N4O6 and a molecular weight of 654.76 g/mol. Its IUPAC name is (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde.

Molecular Properties

• Compound Name: (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde
• PubChem CID: 140631041
• Molecular Formula: C35H44F2N4O6
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.32
• IUPAC Name: (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCC3CC3C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C35H44F2N4O6/c1-6-20-26(16-42)41-15-28(20)46-31-29(38-24-10-8-19(45-5)14-25(24)39-31)35(36,37)23-12-17(23)7-9-21-22-11-18(22)13-27(21)47-33(44)40-30(32(41)43)34(2,3)4/h8,10,14,16-18,20-23,26-28,30H,6-7,9,11-13,15H2,1-5H3,(H,40,44)/t17?,18?,20-,21+,22?,23?,26+,27+,28-,30+/m0/s1
• InChIKey: IEXDROFGSZOIKX-JYYZTNSYSA-N
• XLogP: 5.51
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde?

The IUPAC name of (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde (CID 140631041) is (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde.

What is the SMILES notation for (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde?

The canonical SMILES for (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCC3CC3C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde?

The InChIKey is IEXDROFGSZOIKX-JYYZTNSYSA-N. The full InChI is InChI=1S/C35H44F2N4O6/c1-6-20-26(16-42)41-15-28(20)46-31-29(38-24-10-8-19(45-5)14-25(24)39-31)35(36,37)23-12-17(23)7-9-21-22-11-18(22)13-27(21)47-33(44)40-30(32(41)43)34(2,3)4/h8,10,14,16-18,20-23,26-28,30H,6-7,9,11-13,15H2,1-5H3,(H,40,44)/t17?,18?,20-,21+,22?,23?,26+,27+,28-,30+/m0/s1.

What are the key properties of (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde?

(1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde has a molecular weight of 654.76 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19R,24R,28S,31S,32S)-28-tert-butyl-32-ethyl-13,13-difluoro-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazaheptacyclo[28.2.1.03,12.05,10.014,16.019,24.020,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carbaldehyde is sourced from PubChem (CID 140631041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).