(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C31H39F2N3O7 — CID 161159449

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (PubChem CID 161159449) has the molecular formula C31H39F2N3O7 and a molecular weight of 603.66 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• PubChem CID: 161159449
• Molecular Formula: C31H39F2N3O7
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.28
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2OCCCC3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C31H39F2N3O7/c1-17-22(16-37)36-15-23(17)42-27-26(34-20-9-8-18(40-6)12-21(20)35-27)31(32,33)10-7-11-41-24-14-30(24,5)43-25(38)13-19(28(36)39)29(2,3)4/h8-9,12,16-17,19,22-24H,7,10-11,13-15H2,1-6H3/t17-,19+,22+,23-,24+,30+/m0/s1
• InChIKey: GGPABQSJLHINNB-GYGCBOORSA-N
• XLogP: 4.46
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
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,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (CID 161159449) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2OCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The InChIKey is GGPABQSJLHINNB-GYGCBOORSA-N. The full InChI is InChI=1S/C31H39F2N3O7/c1-17-22(16-37)36-15-23(17)42-27-26(34-20-9-8-18(40-6)12-21(20)35-27)31(32,33)10-7-11-41-24-14-30(24,5)43-25(38)13-19(28(36)39)29(2,3)4/h8-9,12,16-17,19,22-24H,7,10-11,13-15H2,1-6H3/t17-,19+,22+,23-,24+,30+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde has a molecular weight of 603.66 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,17,21-trioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is sourced from PubChem (CID 161159449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).