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

C45H72N4O11 — CID 170608419

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 170608419) has the molecular formula C45H72N4O11 and a molecular weight of 845.09 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 170608419
• Molecular Formula: C45H72N4O11
• Molecular Weight: 845.09 g/mol
• Exact Mass: 844.52
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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](C2CN(C(=O)CCN(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/C45H72N4O11/c1-28-23-45(9,55-14)38(59-40-36(33(46(10)11)22-29(2)57-40)58-39(52)31-18-16-15-17-19-31)30(3)37(51)44(7,8)41(53)56-27-34(48(13)24-28)32-25-49(26-32)35(50)20-21-47(12)42(54)60-43(4,5)6/h15-19,28-30,32-34,36,38,40H,20-27H2,1-14H3/t28-,29-,30+,33+,34+,36-,38-,40+,45-/m1/s1
• InChIKey: GUUKHQFAZVIGSY-YXXCRQCCSA-N
• XLogP: 4.90
• TPSA: 153.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.09
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 170608419) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-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](C2CN(C(=O)CCN(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)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is GUUKHQFAZVIGSY-YXXCRQCCSA-N. The full InChI is InChI=1S/C45H72N4O11/c1-28-23-45(9,55-14)38(59-40-36(33(46(10)11)22-29(2)57-40)58-39(52)31-18-16-15-17-19-31)30(3)37(51)44(7,8)41(53)56-27-34(48(13)24-28)32-25-49(26-32)35(50)20-21-47(12)42(54)60-43(4,5)6/h15-19,28-30,32-34,36,38,40H,20-27H2,1-14H3/t28-,29-,30+,33+,34+,36-,38-,40+,45-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 845.09 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]azetidin-3-yl]-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 170608419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).