4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

C33H39N5O7S — CID 172883704

About 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (PubChem CID 172883704) has the molecular formula C33H39N5O7S and a molecular weight of 649.77 g/mol. Its IUPAC name is 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• PubChem CID: 172883704
• Molecular Formula: C33H39N5O7S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.26
• IUPAC Name: 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• SMILES: Cc1cccnc1CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3C(=O)N2)CC[C@@H]1O
• InChI: InChI=1S/C33H39N5O7S/c1-20-3-2-13-35-27(20)19-38-18-23-16-28(38)33(41)36-17-31-29(39)11-7-24(45-31)12-14-44-30-15-22(6-10-26(30)32(40)37-23)21-4-8-25(9-5-21)46(34,42)43/h2-6,8-10,13,15,23-24,28-29,31,39H,7,11-12,14,16-19H2,1H3,(H,36,41)(H,37,40)(H2,34,42,43)/t23-,24-,28-,29-,31+/m0/s1
• InChIKey: LNLYSXRFPLJBGP-KXVOBZHYSA-N
• XLogP: 1.88
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The IUPAC name of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (CID 172883704) is 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The canonical SMILES for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is Cc1cccnc1CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3C(=O)N2)CC[C@@H]1O.

What is the InChIKey of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The InChIKey is LNLYSXRFPLJBGP-KXVOBZHYSA-N. The full InChI is InChI=1S/C33H39N5O7S/c1-20-3-2-13-35-27(20)19-38-18-23-16-28(38)33(41)36-17-31-29(39)11-7-24(45-31)12-14-44-30-15-22(6-10-26(30)32(40)37-23)21-4-8-25(9-5-21)46(34,42)43/h2-6,8-10,13,15,23-24,28-29,31,39H,7,11-12,14,16-19H2,1H3,(H,36,41)(H,37,40)(H2,34,42,43)/t23-,24-,28-,29-,31+/m0/s1.

What are the key properties of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide has a molecular weight of 649.77 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 172883704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).