benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate

C41H65N3O10 — CID 167686508

About benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate

benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate (PubChem CID 167686508) has the molecular formula C41H65N3O10 and a molecular weight of 759.98 g/mol. Its IUPAC name is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate
• PubChem CID: 167686508
• Molecular Formula: C41H65N3O10
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.47
• IUPAC Name: benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate
• SMILES: CCC1CC(N(C)C)C(C)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)N(C(=O)OCc3ccccc3)C[C@H](C)C[C@@]2(C)OC)O1
• InChI: InChI=1S/C41H65N3O10/c1-13-30-20-31(43(10)11)25(4)37(51-30)53-35-26(5)33(45)27(6)36(46)52-32(14-2)41(9)34(42-38(47)54-41)28(7)44(22-24(3)21-40(35,8)49-12)39(48)50-23-29-18-16-15-17-19-29/h15-19,24-28,30-32,34-35,37H,13-14,20-23H2,1-12H3,(H,42,47)/t24-,25?,26+,27?,28-,30?,31?,32-,34-,35-,37+,40-,41-/m1/s1
• InChIKey: WDDFMSQKDBMIKJ-MRYDGSFGSA-N
• XLogP: 5.97
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The IUPAC name of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate (CID 167686508) is benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate.

What is the SMILES notation for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The canonical SMILES for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate is CCC1CC(N(C)C)C(C)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)N(C(=O)OCc3ccccc3)C[C@H](C)C[C@@]2(C)OC)O1.

What is the InChIKey of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

The InChIKey is WDDFMSQKDBMIKJ-MRYDGSFGSA-N. The full InChI is InChI=1S/C41H65N3O10/c1-13-30-20-31(43(10)11)25(4)37(51-30)53-35-26(5)33(45)27(6)36(46)52-32(14-2)41(9)34(42-38(47)54-41)28(7)44(22-24(3)21-40(35,8)49-12)39(48)50-23-29-18-16-15-17-19-29/h15-19,24-28,30-32,34-35,37H,13-14,20-23H2,1-12H3,(H,42,47)/t24-,25?,26+,27?,28-,30?,31?,32-,34-,35-,37+,40-,41-/m1/s1.

What are the key properties of benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate?

benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate has a molecular weight of 759.98 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-13-carboxylate is sourced from PubChem (CID 167686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).