N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide

C45H65N3O12S — CID 23267513

About N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide

N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide (PubChem CID 23267513) has the molecular formula C45H65N3O12S and a molecular weight of 872.09 g/mol. Its IUPAC name is N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide
• PubChem CID: 23267513
• Molecular Formula: C45H65N3O12S
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.43
• IUPAC Name: N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)c3ccc(-c4ccccn4)cc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H]2C
• InChI: InChI=1S/C45H65N3O12S/c1-11-36-45(8)33(21-37(49)60-45)27(4)38(50)25(2)22-44(7)41(59-43-39(51)35(48(9)10)20-26(3)57-43)28(5)40(29(6)42(52)58-36)55-23-31(24-56-44)47-61(53,54)32-17-15-30(16-18-32)34-14-12-13-19-46-34/h12-19,25-29,31,33,35-36,39-41,43,47,51H,11,20-24H2,1-10H3/t25-,26-,27-,28-,29-,31?,33+,35+,36-,39-,40+,41-,43+,44-,45+/m1/s1
• InChIKey: ACAWLWYNIAKVPE-HWSVBSELSA-N
• XLogP: 4.54
• TPSA: 189.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide?

The IUPAC name of N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide (CID 23267513) is N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide.

What is the SMILES notation for N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide?

The canonical SMILES for N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)c3ccc(-c4ccccn4)cc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H]2C.

What is the InChIKey of N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide?

The InChIKey is ACAWLWYNIAKVPE-HWSVBSELSA-N. The full InChI is InChI=1S/C45H65N3O12S/c1-11-36-45(8)33(21-37(49)60-45)27(4)38(50)25(2)22-44(7)41(59-43-39(51)35(48(9)10)20-26(3)57-43)28(5)40(29(6)42(52)58-36)55-23-31(24-56-44)47-61(53,54)32-17-15-30(16-18-32)34-14-12-13-19-46-34/h12-19,25-29,31,33,35-36,39-41,43,47,51H,11,20-24H2,1-10H3/t25-,26-,27-,28-,29-,31?,33+,35+,36-,39-,40+,41-,43+,44-,45+/m1/s1.

What are the key properties of N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide?

N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide has a molecular weight of 872.09 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 23267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).