3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid

C37H43FN8O3 — CID 171079855

About 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid

3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid (PubChem CID 171079855) has the molecular formula C37H43FN8O3 and a molecular weight of 666.80 g/mol. Its IUPAC name is 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid
• PubChem CID: 171079855
• Molecular Formula: C37H43FN8O3
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.34
• IUPAC Name: 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid
• SMILES: Cn1nc2nc1-c1cc(ccn1)C(O)c1c(F)cc3[nH]ccc3c1CN(N)/C=C(\N)C(C)(C)CCCCC2c1cccc(CCC(=O)O)c1
• InChI: InChI=1S/C37H43FN8O3/c1-37(2)14-5-4-9-25(23-8-6-7-22(17-23)10-11-32(47)48)35-43-36(45(3)44-35)30-18-24(12-15-42-30)34(49)33-27(20-46(40)21-31(37)39)26-13-16-41-29(26)19-28(33)38/h6-8,12-13,15-19,21,25,34,41,49H,4-5,9-11,14,20,39-40H2,1-3H3,(H,47,48)/b31-21-
• InChIKey: QLJBFORSJZWQJP-YQYKVWLJSA-N
• XLogP: 5.80
• TPSA: 172.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid (CID 171079855) is 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid is Cn1nc2nc1-c1cc(ccn1)C(O)c1c(F)cc3[nH]ccc3c1CN(N)/C=C(\N)C(C)(C)CCCCC2c1cccc(CCC(=O)O)c1.

What is the InChIKey of 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid?

The InChIKey is QLJBFORSJZWQJP-YQYKVWLJSA-N. The full InChI is InChI=1S/C37H43FN8O3/c1-37(2)14-5-4-9-25(23-8-6-7-22(17-23)10-11-32(47)48)35-43-36(45(3)44-35)30-18-24(12-15-42-30)34(49)33-27(20-46(40)21-31(37)39)26-13-16-41-29(26)19-28(33)38/h6-8,12-13,15-19,21,25,34,41,49H,4-5,9-11,14,20,39-40H2,1-3H3,(H,47,48)/b31-21-.

What are the key properties of 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid?

3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid has a molecular weight of 666.80 g/mol, XLogP of 5.80, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(12Z)-12,14-diamino-23-fluoro-25-hydroxy-3,11,11-trimethyl-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 171079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).