(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbaldehyde

C30H38F2N4O7 — CID 140631380

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 140631380) has the molecular formula C30H38F2N4O7 and a molecular weight of 604.65 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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: 140631380
• Molecular Formula: C30H38F2N4O7
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.27
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3OCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C30H38F2N4O7/c1-6-17-20(15-37)36-14-23(17)42-26-24(33-18-9-8-16(40-5)12-19(18)34-26)30(31,32)10-7-11-41-21-13-22(21)43-28(39)35-25(27(36)38)29(2,3)4/h8-9,12,15,17,20-23,25H,6-7,10-11,13-14H2,1-5H3,(H,35,39)/t17-,20+,21+,22+,23-,25+/m0/s1
• InChIKey: NQJOXJAHVMDUTR-RIVFAIMISA-N
• XLogP: 4.01
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	4.01
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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 140631380) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3OCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 NQJOXJAHVMDUTR-RIVFAIMISA-N. The full InChI is InChI=1S/C30H38F2N4O7/c1-6-17-20(15-37)36-14-23(17)42-26-24(33-18-9-8-16(40-5)12-19(18)34-26)30(31,32)10-7-11-41-21-13-22(21)43-28(39)35-25(27(36)38)29(2,3)4/h8-9,12,15,17,20-23,25H,6-7,10-11,13-14H2,1-5H3,(H,35,39)/t17-,20+,21+,22+,23-,25+/m0/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 604.65 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 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-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,17,21-trioxa-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 140631380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).