(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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

C32H41F2N3O6 — CID 157303096

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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 157303096) has the molecular formula C32H41F2N3O6 and a molecular weight of 601.69 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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: 157303096
• Molecular Formula: C32H41F2N3O6
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.30
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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: COc1ccc2c(C)c3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C32H41F2N3O6/c1-17-21-11-10-20(41-6)14-22(21)35-28-26(17)32(33,34)12-8-7-9-19-13-24(19)43-30(40)36-27(31(3,4)5)29(39)37-15-25(42-28)18(2)23(37)16-38/h10-11,14,16,18-19,23-25,27H,7-9,12-13,15H2,1-6H3,(H,36,40)/t18-,19+,23+,24+,25-,27+/m0/s1
• InChIKey: PHBLCFNYKDFJQZ-QBBSLDKHSA-N
• XLogP: 5.54
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.54
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-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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 157303096) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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 COc1ccc2c(C)c3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCC3(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-11,28-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 PHBLCFNYKDFJQZ-QBBSLDKHSA-N. The full InChI is InChI=1S/C32H41F2N3O6/c1-17-21-11-10-20(41-6)14-22(21)35-28-26(17)32(33,34)12-8-7-9-19-13-24(19)43-30(40)36-27(31(3,4)5)29(39)37-15-25(42-28)18(2)23(37)16-38/h10-11,14,16,18-19,23-25,27H,7-9,12-13,15H2,1-6H3,(H,36,40)/t18-,19+,23+,24+,25-,27+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-11,28-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-13,13-difluoro-7-methoxy-11,28-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 601.69 g/mol, XLogP of 5.54, 2 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-13,13-difluoro-7-methoxy-11,28-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 157303096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).