(4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

C42H54N4O5 — CID 162825102

About (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

(4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (PubChem CID 162825102) has the molecular formula C42H54N4O5 and a molecular weight of 694.92 g/mol. Its IUPAC name is (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
• PubChem CID: 162825102
• Molecular Formula: C42H54N4O5
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.41
• IUPAC Name: (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
• SMILES: CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCN[C@H]4N)c1
• InChI: InChI=1S/C42H54N4O5/c1-3-5-7-10-32(37(48)11-8-6-4-2)38(49)18-14-27-15-19-39(50)40(22-27)51-41-13-9-12-36(47)30-16-17-31-29(20-21-44-42(31)43)33(30)23-28-24-45-35-26-46(41)25-34(28)35/h15-17,19,22,24-26,32,36-37,41-42,44-45,47-48,50H,3-8,10-11,13-14,18,20-21,23,43H2,1-2H3/t32-,36+,37-,41-,42-/m1/s1
• InChIKey: ZRHKTBQXAKDDPF-RIYYNGOJSA-N
• XLogP: 7.03
• TPSA: 145.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The IUPAC name of (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (CID 162825102) is (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.

What is the SMILES notation for (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The canonical SMILES for (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn2cc35)CCN[C@H]4N)c1.

What is the InChIKey of (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The InChIKey is ZRHKTBQXAKDDPF-RIYYNGOJSA-N. The full InChI is InChI=1S/C42H54N4O5/c1-3-5-7-10-32(37(48)11-8-6-4-2)38(49)18-14-27-15-19-39(50)40(22-27)51-41-13-9-12-36(47)30-16-17-31-29(20-21-44-42(31)43)33(30)23-28-24-45-35-26-46(41)25-34(28)35/h15-17,19,22,24-26,32,36-37,41-42,44-45,47-48,50H,3-8,10-11,13-14,18,20-21,23,43H2,1-2H3/t32-,36+,37-,41-,42-/m1/s1.

What are the key properties of (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

(4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one has a molecular weight of 694.92 g/mol, XLogP of 7.03, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 162825102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).