tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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

C74H128N6O22 — CID 167560095

About tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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

tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 167560095) has the molecular formula C74H128N6O22 and a molecular weight of 1453.86 g/mol. Its IUPAC name is tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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: tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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: 167560095
• Molecular Formula: C74H128N6O22
• Molecular Weight: 1453.86 g/mol
• Exact Mass: 1452.91
• IUPAC Name: tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C=O)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2NC(=O)O[C@@]21C.CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CO)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C37H65N3O11.C37H63N3O11/c2*1-15-27-37(11)29(38-33(44)50-37)24(6)40(34(45)51-35(7,8)9)18-20(2)17-36(10,46-14)30(22(4)28(42)23(5)31(43)48-27)49-32-21(3)26(39(12)13)16-25(19-41)47-32/h20-27,29-30,32,41H,15-19H2,1-14H3,(H,38,44);19-27,29-30,32H,15-18H2,1-14H3,(H,38,44)/t2*20-,21?,22+,23?,24-,25?,26?,27-,29-,30-,32+,36-,37-/m11/s1
• InChIKey: DNQICFHEEBMHRT-YTVOVHKLSA-N
• XLogP: 8.50
• TPSA: 321.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.86
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 167560095) is tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C=O)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2NC(=O)O[C@@]21C.CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CO)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 DNQICFHEEBMHRT-YTVOVHKLSA-N. The full InChI is InChI=1S/C37H65N3O11.C37H63N3O11/c2*1-15-27-37(11)29(38-33(44)50-37)24(6)40(34(45)51-35(7,8)9)18-20(2)17-36(10,46-14)30(22(4)28(42)23(5)31(43)48-27)49-32-21(3)26(39(12)13)16-25(19-41)47-32/h20-27,29-30,32,41H,15-19H2,1-14H3,(H,38,44);19-27,29-30,32H,15-18H2,1-14H3,(H,38,44)/t2*20-,21?,22+,23?,24-,25?,26?,27-,29-,30-,32+,36-,37-/m11/s1.

What are the key properties of tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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?

tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 1453.86 g/mol, XLogP of 8.50, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2R)-4-(dimethylamino)-6-formyl-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;tert-butyl (1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-6-(hydroxymethyl)-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 167560095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).