(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C31H38F4N4O6 — CID 140631415

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (PubChem CID 140631415) has the molecular formula C31H38F4N4O6 and a molecular weight of 638.66 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde
• PubChem CID: 140631415
• Molecular Formula: C31H38F4N4O6
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.27
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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)NC(=O)O[C@]2(C)C[C@H]2CCCC(F)(F)C3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C31H38F4N4O6/c1-16-21(15-40)39-14-22(16)44-25-23(36-19-10-9-18(43-6)12-20(19)37-25)31(34,35)30(32,33)11-7-8-17-13-29(17,5)45-27(42)38-24(26(39)41)28(2,3)4/h9-10,12,15-17,21-22,24H,7-8,11,13-14H2,1-6H3,(H,38,42)/t16-,17+,21+,22-,24+,29+/m0/s1
• InChIKey: NJRDXRSMGPPJGT-ZNMXBWDWSA-N
• XLogP: 5.26
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde (CID 140631415) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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)NC(=O)O[C@]2(C)C[C@H]2CCCC(F)(F)C3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde?

The InChIKey is NJRDXRSMGPPJGT-ZNMXBWDWSA-N. The full InChI is InChI=1S/C31H38F4N4O6/c1-16-21(15-40)39-14-22(16)44-25-23(36-19-10-9-18(43-6)12-20(19)37-25)31(34,35)30(32,33)11-7-8-17-13-29(17,5)45-27(42)38-24(26(39)41)28(2,3)4/h9-10,12,15-17,21-22,24H,7-8,11,13-14H2,1-6H3,(H,38,42)/t16-,17+,21+,22-,24+,29+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde has a molecular weight of 638.66 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetrafluoro-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde is sourced from PubChem (CID 140631415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).