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

C39H62N4O9 — CID 166149429

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 166149429) has the molecular formula C39H62N4O9 and a molecular weight of 730.94 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 166149429
• Molecular Formula: C39H62N4O9
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.45
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-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](C(=O)N2CCNCC2)[C@H](C)OC(=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/C39H62N4O9/c1-24-22-39(7,48-11)33(52-36-31(29(41(8)9)21-25(2)49-36)51-35(46)28-15-13-12-14-16-28)26(3)32(44)38(5,6)37(47)50-27(4)30(42(10)23-24)34(45)43-19-17-40-18-20-43/h12-16,24-27,29-31,33,36,40H,17-23H2,1-11H3/t24-,25-,26+,27+,29+,30-,31-,33-,36+,39-/m1/s1
• InChIKey: POSFKLHENDMDHN-AGAUYEKHSA-N
• XLogP: 3.00
• TPSA: 136.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 166149429) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-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-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-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](C(=O)N2CCNCC2)[C@H](C)OC(=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-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is POSFKLHENDMDHN-AGAUYEKHSA-N. The full InChI is InChI=1S/C39H62N4O9/c1-24-22-39(7,48-11)33(52-36-31(29(41(8)9)21-25(2)49-36)51-35(46)28-15-13-12-14-16-28)26(3)32(44)38(5,6)37(47)50-27(4)30(42(10)23-24)34(45)43-19-17-40-18-20-43/h12-16,24-27,29-31,33,36,40H,17-23H2,1-11H3/t24-,25-,26+,27+,29+,30-,31-,33-,36+,39-/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 730.94 g/mol, XLogP of 3.00, 7 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-[[(2S,3R,6R,8R,9R,10R)-8-methoxy-2,4,6,8,10,12,12-heptamethyl-11,13-dioxo-3-(piperazine-1-carbonyl)-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 166149429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).