(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C33H57N3O10 — CID 23281792

About (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 23281792) has the molecular formula C33H57N3O10 and a molecular weight of 655.83 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 23281792
• Molecular Formula: C33H57N3O10
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.40
• IUPAC Name: (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(N)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=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/C33H57N3O10/c1-11-23-33(8)27(35-31(40)46-33)18(4)24(37)16(2)13-32(7)28(45-30-25(38)22(36(9)10)12-17(3)43-30)19(5)26(20(6)29(39)44-23)41-14-21(34)15-42-32/h16-23,25-28,30,38H,11-15,34H2,1-10H3,(H,35,40)/t16-,17-,18+,19-,20-,21?,22+,23-,25-,26+,27+,28-,30+,32-,33-/m1/s1
• InChIKey: RPDJABXIQNYQMD-JJLRVZDCSA-N
• XLogP: 2.01
• TPSA: 168.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 23281792) is (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(N)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=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 (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is RPDJABXIQNYQMD-JJLRVZDCSA-N. The full InChI is InChI=1S/C33H57N3O10/c1-11-23-33(8)27(35-31(40)46-33)18(4)24(37)16(2)13-32(7)28(45-30-25(38)22(36(9)10)12-17(3)43-30)19(5)26(20(6)29(39)44-23)41-14-21(34)15-42-32/h16-23,25-28,30,38H,11-15,34H2,1-10H3,(H,35,40)/t16-,17-,18+,19-,20-,21?,22+,23-,25-,26+,27+,28-,30+,32-,33-/m1/s1.

What are the key properties of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 655.83 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-18-amino-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 23281792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).