3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid

C37H37F2N4O3PS — CID 171079305

About 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid (PubChem CID 171079305) has the molecular formula C37H37F2N4O3PS and a molecular weight of 686.77 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid
• PubChem CID: 171079305
• Molecular Formula: C37H37F2N4O3PS
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.23
• IUPAC Name: 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid
• SMILES: CC1(c2cccc(CCC(=O)O)c2)CCCCCc2nc(cs2)Cc2c(c(F)cc3[nH]ccc23)OC2=CCC(F)(P)C(=C2)c2ncc1[nH]2
• InChI: InChI=1S/C37H37F2N4O3PS/c1-36(23-7-5-6-22(16-23)9-10-33(44)45)13-4-2-3-8-32-42-24(21-48-32)17-27-26-12-15-40-30(26)19-29(38)34(27)46-25-11-14-37(39,47)28(18-25)35-41-20-31(36)43-35/h5-7,11-12,15-16,18-21,40H,2-4,8-10,13-14,17,47H2,1H3,(H,41,43)(H,44,45)
• InChIKey: DEPCMOIEYFRIGB-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid (CID 171079305) is 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2)CCCCCc2nc(cs2)Cc2c(c(F)cc3[nH]ccc23)OC2=CCC(F)(P)C(=C2)c2ncc1[nH]2.

What is the InChIKey of 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid?

The InChIKey is DEPCMOIEYFRIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N4O3PS/c1-36(23-7-5-6-22(16-23)9-10-33(44)45)13-4-2-3-8-32-42-24(21-48-32)17-27-26-12-15-40-30(26)19-29(38)34(27)46-25-11-14-37(39,47)28(18-25)35-41-20-31(36)43-35/h5-7,11-12,15-16,18-21,40H,2-4,8-10,13-14,17,47H2,1H3,(H,41,43)(H,44,45).

What are the key properties of 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid has a molecular weight of 686.77 g/mol, XLogP of 8.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(24,30-difluoro-6-methyl-30-phosphanyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2,4,12(32),14,17,19,22,24,27-decaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171079305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).