tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate

C36H66N4O9 — CID 167414466

About tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 167414466) has the molecular formula C36H66N4O9 and a molecular weight of 698.94 g/mol. Its IUPAC name is tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 167414466
• Molecular Formula: C36H66N4O9
• Molecular Weight: 698.94 g/mol
• Exact Mass: 698.48
• IUPAC Name: tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)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]1O
• InChI: InChI=1S/C36H66N4O9/c1-23-19-36(9,45-13)30(48-31-28(41)27(37(10)11)18-24(2)47-31)25(3)29(42)35(7,8)32(43)46-22-26(38(12)20-23)21-39-14-16-40(17-15-39)33(44)49-34(4,5)6/h23-28,30-31,41H,14-22H2,1-13H3/t23-,24-,25+,26+,27+,28-,30-,31+,36-/m1/s1
• InChIKey: BTCKDGUSJLSAEG-AOXLQXHVSA-N
• XLogP: 2.87
• TPSA: 130.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.94
LogP ≤ 5	2.87
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 tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate (CID 167414466) is tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)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]1O.

What is the InChIKey of tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate?

The InChIKey is BTCKDGUSJLSAEG-AOXLQXHVSA-N. The full InChI is InChI=1S/C36H66N4O9/c1-23-19-36(9,45-13)30(48-31-28(41)27(37(10)11)18-24(2)47-31)25(3)29(42)35(7,8)32(43)46-22-26(38(12)20-23)21-39-14-16-40(17-15-39)33(44)49-34(4,5)6/h23-28,30-31,41H,14-22H2,1-13H3/t23-,24-,25+,26+,27+,28-,30-,31+,36-/m1/s1.

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

tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 698.94 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 167414466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).