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

C43H65N3O13 — CID 23267584

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 23267584) has the molecular formula C43H65N3O13 and a molecular weight of 832.00 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 23267584
• Molecular Formula: C43H65N3O13
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.45
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)OCc3ccccc3)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]1OC(C)=O)[C@@H]2C
• InChI: InChI=1S/C43H65N3O13/c1-12-32-43(9)36(45-41(51)59-43)25(4)33(48)23(2)19-42(8)37(58-39-35(56-28(7)47)31(46(10)11)18-24(3)55-39)26(5)34(27(6)38(49)57-32)52-21-30(22-54-42)44-40(50)53-20-29-16-14-13-15-17-29/h13-17,23-27,30-32,34-37,39H,12,18-22H2,1-11H3,(H,44,50)(H,45,51)/t23-,24-,25+,26-,27-,30?,31+,32-,34+,35-,36+,37-,39+,42-,43-/m1/s1
• InChIKey: UJFVINXIMVIBFM-JXFINDLGSA-N
• XLogP: 4.54
• TPSA: 186.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate (CID 23267584) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)OCc3ccccc3)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]1OC(C)=O)[C@@H]2C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is UJFVINXIMVIBFM-JXFINDLGSA-N. The full InChI is InChI=1S/C43H65N3O13/c1-12-32-43(9)36(45-41(51)59-43)25(4)33(48)23(2)19-42(8)37(58-39-35(56-28(7)47)31(46(10)11)18-24(3)55-39)26(5)34(27(6)38(49)57-32)52-21-30(22-54-42)44-40(50)53-20-29-16-14-13-15-17-29/h13-17,23-27,30-32,34-37,39H,12,18-22H2,1-11H3,(H,44,50)(H,45,51)/t23-,24-,25+,26-,27-,30?,31+,32-,34+,35-,36+,37-,39+,42-,43-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 832.00 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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 23267584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).