(1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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

C33H42F2N4O7 — CID 140757865

About (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 140757865) has the molecular formula C33H42F2N4O7 and a molecular weight of 644.72 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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: 140757865
• Molecular Formula: C33H42F2N4O7
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.30
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C33H42F2N4O7/c1-4-21-24(18-40)39-17-26(21)45-29-27(36-22-9-8-20(43-3)16-23(22)37-29)33(34,35)10-6-5-7-19-15-25(19)46-31(42)38-28(30(39)41)32(2)11-13-44-14-12-32/h8-9,16,18-19,21,24-26,28H,4-7,10-15,17H2,1-3H3,(H,38,42)/t19-,21+,24-,25-,26+,28-/m1/s1
• InChIKey: HWWFWYIZZKTKDO-ZEQDTGOUSA-N
• XLogP: 4.79
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	4.79
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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 140757865) is (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 HWWFWYIZZKTKDO-ZEQDTGOUSA-N. The full InChI is InChI=1S/C33H42F2N4O7/c1-4-21-24(18-40)39-17-26(21)45-29-27(36-22-9-8-20(43-3)16-23(22)37-29)33(34,35)10-6-5-7-19-15-25(19)46-31(42)38-28(30(39)41)32(2)11-13-44-14-12-32/h8-9,16,18-19,21,24-26,28H,4-7,10-15,17H2,1-3H3,(H,38,42)/t19-,21+,24-,25-,26+,28-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 644.72 g/mol, XLogP of 4.79, 4 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)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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 140757865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).