3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol

C37H42F2N4O4S — CID 171077244

About 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol

3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol (PubChem CID 171077244) has the molecular formula C37H42F2N4O4S and a molecular weight of 676.83 g/mol. Its IUPAC name is 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol.

Molecular Properties

• Compound Name: 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol
• PubChem CID: 171077244
• Molecular Formula: C37H42F2N4O4S
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.29
• IUPAC Name: 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol
• SMILES: CO.Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)CCC2(CO)c1cccc(CCC=O)c1
• InChI: InChI=1S/C36H38F2N4O3S.CH4O/c1-35(2)13-14-36(21-44,24-8-4-6-23(18-24)7-5-16-43)34-40-33(42(3)41-34)28-19-25(9-10-29(28)37)45-32-27(12-17-46-22-35)26-11-15-39-31(26)20-30(32)38;1-2/h4,6,8-11,15-16,18-20,39,44H,5,7,12-14,17,21-22H2,1-3H3;2H,1H3
• InChIKey: XNLJLIWDJHWEPM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 113.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol?

The IUPAC name of 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol (CID 171077244) is 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol.

What is the SMILES notation for 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol?

The canonical SMILES for 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol is CO.Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3[nH]ccc3c1CCSCC(C)(C)CCC2(CO)c1cccc(CCC=O)c1.

What is the InChIKey of 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol?

The InChIKey is XNLJLIWDJHWEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O3S.CH4O/c1-35(2)13-14-36(21-44,24-8-4-6-23(18-24)7-5-16-43)34-40-33(42(3)41-34)28-19-25(9-10-29(28)37)45-32-27(12-17-46-22-35)26-11-15-39-31(26)20-30(32)38;1-2/h4,6,8-11,15-16,18-20,39,44H,5,7,12-14,17,21-22H2,1-3H3;2H,1H3.

What are the key properties of 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol?

3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol has a molecular weight of 676.83 g/mol, XLogP of 7.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[21,27-difluoro-6-(hydroxymethyl)-3,9,9-trimethyl-23-oxa-11-thia-3,4,18,29-tetrazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2(29),4,14,16,19,21,24(28),25-nonaen-6-yl]phenyl]propanal;methanol is sourced from PubChem (CID 171077244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).