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

C36H58N2O9 — CID 166149518

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 166149518) has the molecular formula C36H58N2O9 and a molecular weight of 662.87 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 166149518
• Molecular Formula: C36H58N2O9
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.41
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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](CCCO)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/C36H58N2O9/c1-23-20-36(6,43-10)31(25(3)30(40)35(4,5)34(42)44-22-27(17-14-18-39)38(9)21-23)47-33-29(28(37(7)8)19-24(2)45-33)46-32(41)26-15-12-11-13-16-26/h11-13,15-16,23-25,27-29,31,33,39H,14,17-22H2,1-10H3/t23-,24-,25+,27+,28+,29-,31-,33+,36-/m1/s1
• InChIKey: CSRBXCWTIJPMJA-GQRJKEJMSA-N
• XLogP: 3.95
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 166149518) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-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](CCCO)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-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is CSRBXCWTIJPMJA-GQRJKEJMSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-23-20-36(6,43-10)31(25(3)30(40)35(4,5)34(42)44-22-27(17-14-18-39)38(9)21-23)47-33-29(28(37(7)8)19-24(2)45-33)46-32(41)26-15-12-11-13-16-26/h11-13,15-16,23-25,27-29,31,33,39H,14,17-22H2,1-10H3/t23-,24-,25+,27+,28+,29-,31-,33+,36-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 662.87 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,6R,8R,9R,10R)-3-(3-hydroxypropyl)-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 166149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).