(1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C32H39N5O7S — CID 172883646

About (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 172883646) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

• Compound Name: (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• PubChem CID: 172883646
• Molecular Formula: C32H39N5O7S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.26
• IUPAC Name: (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• SMILES: Cn1cnc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc4C(=O)N3)CC[C@@H]2O)c1
• InChI: InChI=1S/C32H39N5O7S/c1-36-16-23(34-19-36)18-37-17-22-14-27(37)32(40)33-15-30-28(38)10-6-24(44-30)11-12-43-29-13-21(5-9-26(29)31(39)35-22)20-3-7-25(8-4-20)45(2,41)42/h3-5,7-9,13,16,19,22,24,27-28,30,38H,6,10-12,14-15,17-18H2,1-2H3,(H,33,40)(H,35,39)/t22-,24-,27-,28-,30+/m0/s1
• InChIKey: AVALIJXVOGAYPC-AIHWOKLXSA-N
• XLogP: 1.67
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 172883646) is (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

What is the SMILES notation for (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The canonical SMILES for (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is Cn1cnc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc4C(=O)N3)CC[C@@H]2O)c1.

What is the InChIKey of (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The InChIKey is AVALIJXVOGAYPC-AIHWOKLXSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-36-16-23(34-19-36)18-37-17-22-14-27(37)32(40)33-15-30-28(38)10-6-24(44-30)11-12-43-29-13-21(5-9-26(29)31(39)35-22)20-3-7-25(8-4-20)45(2,41)42/h3-5,7-9,13,16,19,22,24,27-28,30,38H,6,10-12,14-15,17-18H2,1-2H3,(H,33,40)(H,35,39)/t22-,24-,27-,28-,30+/m0/s1.

What are the key properties of (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

(1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 637.76 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 172883646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).