(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde

C32H39F4N3O6 — CID 140630965

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde (PubChem CID 140630965) has the molecular formula C32H39F4N3O6 and a molecular weight of 637.67 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde
• PubChem CID: 140630965
• Molecular Formula: C32H39F4N3O6
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.28
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3cc4ccc(OC(F)F)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C32H39F4N3O6/c1-17-23(16-40)39-15-24(17)44-26-21(12-18-9-10-20(43-28(33)34)13-22(18)37-26)32(35,36)11-7-6-8-19-14-31(19,5)45-29(42)38-25(27(39)41)30(2,3)4/h9-10,12-13,16-17,19,23-25,28H,6-8,11,14-15H2,1-5H3,(H,38,42)/t17-,19+,23+,24-,25+,31+/m0/s1
• InChIKey: IGYBGSPHLBCTQR-ZHAJPPOWSA-N
• XLogP: 6.21
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde (CID 140630965) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3cc4ccc(OC(F)F)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

The InChIKey is IGYBGSPHLBCTQR-ZHAJPPOWSA-N. The full InChI is InChI=1S/C32H39F4N3O6/c1-17-23(16-40)39-15-24(17)44-26-21(12-18-9-10-20(43-28(33)34)13-22(18)37-26)32(35,36)11-7-6-8-19-14-31(19,5)45-29(42)38-25(27(39)41)30(2,3)4/h9-10,12-13,16-17,19,23-25,28H,6-8,11,14-15H2,1-5H3,(H,38,42)/t17-,19+,23+,24-,25+,31+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde has a molecular weight of 637.67 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-(difluoromethoxy)-13,13-difluoro-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carbaldehyde is sourced from PubChem (CID 140630965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).