[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate

C43H71N3O10 — CID 167097953

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 167097953) has the molecular formula C43H71N3O10 and a molecular weight of 790.05 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 167097953
• Molecular Formula: C43H71N3O10
• Molecular Weight: 790.05 g/mol
• Exact Mass: 789.51
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CC(N(C)C(=O)OC(C)(C)C)C2)COC(O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C43H71N3O10/c1-26-23-43(9,51-14)36(55-38-34(32(44(10)11)20-27(2)53-38)54-37(48)29-18-16-15-17-19-29)28(3)35(47)42(7,8)39(49)52-25-33(45(12)24-26)30-21-31(22-30)46(13)40(50)56-41(4,5)6/h15-19,26-28,30-34,36,38-39,49H,20-25H2,1-14H3/t26-,27-,28+,30?,31?,32+,33+,34-,36-,38+,39?,43-/m1/s1
• InChIKey: GOQWPQGIMVTFST-ADAKDXCJSA-N
• XLogP: 5.62
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.05
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 167097953) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CC(N(C)C(=O)OC(C)(C)C)C2)COC(O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is GOQWPQGIMVTFST-ADAKDXCJSA-N. The full InChI is InChI=1S/C43H71N3O10/c1-26-23-43(9,51-14)36(55-38-34(32(44(10)11)20-27(2)53-38)54-37(48)29-18-16-15-17-19-29)28(3)35(47)42(7,8)39(49)52-25-33(45(12)24-26)30-21-31(22-30)46(13)40(50)56-41(4,5)6/h15-19,26-28,30-34,36,38-39,49H,20-25H2,1-14H3/t26-,27-,28+,30?,31?,32+,33+,34-,36-,38+,39?,43-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 790.05 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutyl]-11-oxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 167097953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).