[(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C39H63N3O8 — CID 170793172

About [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 170793172) has the molecular formula C39H63N3O8 and a molecular weight of 701.95 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 170793172
• Molecular Formula: C39H63N3O8
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.46
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CCCN2C=CCC2)COC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C39H63N3O8/c1-26-23-39(5,46-9)35(50-38-34(32(40(6)7)22-27(2)48-38)49-37(45)30-16-11-10-12-17-30)28(3)33(43)29(4)36(44)47-25-31(41(8)24-26)18-15-21-42-19-13-14-20-42/h10-13,16-17,19,26-29,31-35,38,43H,14-15,18,20-25H2,1-9H3/t26-,27-,28+,29-,31-,32+,33+,34-,35-,38?,39-/m1/s1
• InChIKey: KAZQXSPYOZLBPY-XYACOFEUSA-N
• XLogP: 4.58
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 170793172) is [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CCCN2C=CCC2)COC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is KAZQXSPYOZLBPY-XYACOFEUSA-N. The full InChI is InChI=1S/C39H63N3O8/c1-26-23-39(5,46-9)35(50-38-34(32(40(6)7)22-27(2)48-38)49-37(45)30-16-11-10-12-17-30)28(3)33(43)29(4)36(44)47-25-31(41(8)24-26)18-15-21-42-19-13-14-20-42/h10-13,16-17,19,26-29,31-35,38,43H,14-15,18,20-25H2,1-9H3/t26-,27-,28+,29-,31-,32+,33+,34-,35-,38?,39-/m1/s1.

What are the key properties of [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 701.95 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,6R,8R,9R,10S,11S,12R)-3-[3-(2,3-dihydropyrrol-1-yl)propyl]-11-hydroxy-8-methoxy-4,6,8,10,12-pentamethyl-13-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 170793172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).