(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C32H42F2N4O7 — CID 140631000

About (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 140631000) has the molecular formula C32H42F2N4O7 and a molecular weight of 632.71 g/mol. Its IUPAC name is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 140631000
• Molecular Formula: C32H42F2N4O7
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.30
• IUPAC Name: (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCOCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C32H42F2N4O7/c1-6-20-23(16-39)38-15-25(20)44-28-26(35-21-11-10-19(42-5)14-22(21)36-28)32(33,34)17-43-13-12-18-8-7-9-24(18)45-30(41)37-27(29(38)40)31(2,3)4/h10-11,14,16,18,20,23-25,27H,6-9,12-13,15,17H2,1-5H3,(H,37,41)/t18-,20-,23+,24+,25-,27+/m0/s1
• InChIKey: ADMZGWWHVJDXCF-JCSOMJFUSA-N
• XLogP: 4.64
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 140631000) is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCOCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is ADMZGWWHVJDXCF-JCSOMJFUSA-N. The full InChI is InChI=1S/C32H42F2N4O7/c1-6-20-23(16-39)38-15-25(20)44-28-26(35-21-11-10-19(42-5)14-22(21)36-28)32(33,34)17-43-13-12-18-8-7-9-24(18)45-30(41)37-27(29(38)40)31(2,3)4/h10-11,14,16,18,20,23-25,27H,6-9,12-13,15,17H2,1-5H3,(H,37,41)/t18-,20-,23+,24+,25-,27+/m0/s1.

What are the key properties of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 632.71 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140631000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).