methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

C49H72N2O14 — CID 71727418

About methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (PubChem CID 71727418) has the molecular formula C49H72N2O14 and a molecular weight of 913.11 g/mol. Its IUPAC name is methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
• PubChem CID: 71727418
• Molecular Formula: C49H72N2O14
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.50
• IUPAC Name: methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)c1cccc(OC)c1OC
• InChI: InChI=1S/C49H72N2O14/c1-27-15-17-34-29(3)37(58-44-48(34)32(27)21-23-46(5,60-44)62-64-48)14-11-25-51(43(54)31-12-10-13-39(55-7)41(31)57-9)36(42(53)50-26-40(52)56-8)19-20-38-30(4)35-18-16-28(2)33-22-24-47(6)61-45(59-38)49(33,35)65-63-47/h10,12-13,27-30,32-38,44-45H,11,14-26H2,1-9H3,(H,50,53)/t27-,28-,29-,30-,32+,33+,34+,35+,36?,37-,38-,44-,45-,46-,47-,48-,49-/m1/s1
• InChIKey: NYLSEXHIWAXVFO-FUZASSJSSA-N
• XLogP: 6.87
• TPSA: 168.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (CID 71727418) is methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is COC(=O)CNC(=O)C(CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)c1cccc(OC)c1OC.

What is the InChIKey of methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

The InChIKey is NYLSEXHIWAXVFO-FUZASSJSSA-N. The full InChI is InChI=1S/C49H72N2O14/c1-27-15-17-34-29(3)37(58-44-48(34)32(27)21-23-46(5,60-44)62-64-48)14-11-25-51(43(54)31-12-10-13-39(55-7)41(31)57-9)36(42(53)50-26-40(52)56-8)19-20-38-30(4)35-18-16-28(2)33-22-24-47(6)61-45(59-38)49(33,35)65-63-47/h10,12-13,27-30,32-38,44-45H,11,14-26H2,1-9H3,(H,50,53)/t27-,28-,29-,30-,32+,33+,34+,35+,36?,37-,38-,44-,45-,46-,47-,48-,49-/m1/s1.

What are the key properties of methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?

methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate has a molecular weight of 913.11 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2,3-dimethoxybenzoyl)-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]amino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is sourced from PubChem (CID 71727418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).