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]-6-phenoxypyridine-3-sulfonamide

C45H65N3O13S — CID 23281805

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]-6-phenoxypyridine-3-sulfonamide

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]-6-phenoxypyridine-3-sulfonamide (PubChem CID 23281805) has the molecular formula C45H65N3O13S and a molecular weight of 888.09 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]-6-phenoxypyridine-3-sulfonamide.

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]-6-phenoxypyridine-3-sulfonamide
• PubChem CID: 23281805
• Molecular Formula: C45H65N3O13S
• Molecular Weight: 888.09 g/mol
• Exact Mass: 887.42
• 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]-6-phenoxypyridine-3-sulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)c3ccc(Oc4ccccc4)nc3)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/C45H65N3O13S/c1-11-35-45(8)33(20-37(49)61-45)27(4)38(50)25(2)21-44(7)41(60-43-39(51)34(48(9)10)19-26(3)57-43)28(5)40(29(6)42(52)59-35)55-23-30(24-56-44)47-62(53,54)32-17-18-36(46-22-32)58-31-15-13-12-14-16-31/h12-18,22,25-30,33-35,39-41,43,47,51H,11,19-21,23-24H2,1-10H3/t25-,26-,27-,28-,29-,30?,33+,34+,35-,39-,40+,41-,43+,44-,45+/m1/s1
• InChIKey: CEVAVWYTZFYYNO-QWHCWBAFSA-N
• XLogP: 4.67
• TPSA: 198.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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]-6-phenoxypyridine-3-sulfonamide?

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]-6-phenoxypyridine-3-sulfonamide (CID 23281805) 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]-6-phenoxypyridine-3-sulfonamide.

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]-6-phenoxypyridine-3-sulfonamide?

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]-6-phenoxypyridine-3-sulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)c3ccc(Oc4ccccc4)nc3)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]-6-phenoxypyridine-3-sulfonamide?

The InChIKey is CEVAVWYTZFYYNO-QWHCWBAFSA-N. The full InChI is InChI=1S/C45H65N3O13S/c1-11-35-45(8)33(20-37(49)61-45)27(4)38(50)25(2)21-44(7)41(60-43-39(51)34(48(9)10)19-26(3)57-43)28(5)40(29(6)42(52)59-35)55-23-30(24-56-44)47-62(53,54)32-17-18-36(46-22-32)58-31-15-13-12-14-16-31/h12-18,22,25-30,33-35,39-41,43,47,51H,11,19-21,23-24H2,1-10H3/t25-,26-,27-,28-,29-,30?,33+,34+,35-,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]-6-phenoxypyridine-3-sulfonamide?

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]-6-phenoxypyridine-3-sulfonamide has a molecular weight of 888.09 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 15 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]-6-phenoxypyridine-3-sulfonamide is sourced from PubChem (CID 23281805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).