(1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde

C35H46F2N4O7 — CID 140757863

About (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde (PubChem CID 140757863) has the molecular formula C35H46F2N4O7 and a molecular weight of 672.77 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde
• PubChem CID: 140757863
• Molecular Formula: C35H46F2N4O7
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.33
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C35H46F2N4O7/c1-4-23-26(20-42)41-19-28(23)47-31-29(38-24-12-11-22(45-3)18-25(24)39-31)35(36,37)13-6-5-8-21-9-7-10-27(21)48-33(44)40-30(32(41)43)34(2)14-16-46-17-15-34/h11-12,18,20-21,23,26-28,30H,4-10,13-17,19H2,1-3H3,(H,40,44)/t21-,23+,26-,27-,28+,30-/m1/s1
• InChIKey: LZFAFKIBGIFQAW-ZALXUSEZSA-N
• XLogP: 5.57
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	5.57
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,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde (CID 140757863) is (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde?

The InChIKey is LZFAFKIBGIFQAW-ZALXUSEZSA-N. The full InChI is InChI=1S/C35H46F2N4O7/c1-4-23-26(20-42)41-19-28(23)47-31-29(38-24-12-11-22(45-3)18-25(24)39-31)35(36,37)13-6-5-8-21-9-7-10-27(21)48-33(44)40-30(32(41)43)34(2)14-16-46-17-15-34/h11-12,18,20-21,23,26-28,30H,4-10,13-17,19H2,1-3H3,(H,40,44)/t21-,23+,26-,27-,28+,30-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde has a molecular weight of 672.77 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(4-methyloxan-4-yl)-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-pentaene-29-carbaldehyde is sourced from PubChem (CID 140757863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).