[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate

C39H53NO10 — CID 90309853

About [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate

[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate (PubChem CID 90309853) has the molecular formula C39H53NO10 and a molecular weight of 695.85 g/mol. Its IUPAC name is [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate.

Molecular Properties

• Compound Name: [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate
• PubChem CID: 90309853
• Molecular Formula: C39H53NO10
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.37
• IUPAC Name: [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate
• SMILES: C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=N\OC(=O)c2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C39H53NO10/c1-21-12-14-28-23(3)31(42-34-38(28)26(21)16-18-36(5,44-34)47-49-38)20-30(40-46-33(41)25-10-8-7-9-11-25)32-24(4)29-15-13-22(2)27-17-19-37(6)45-35(43-32)39(27,29)50-48-37/h7-11,21-24,26-29,31-32,34-35H,12-20H2,1-6H3/b40-30-/t21-,22-,23-,24-,26+,27+,28+,29+,31-,32+,34-,35-,36+,37+,38-,39-/m1/s1
• InChIKey: UTGHNIWDDQMWES-DOZARMRLSA-N
• XLogP: 7.09
• TPSA: 112.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate?

The IUPAC name of [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate (CID 90309853) is [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate.

What is the SMILES notation for [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate?

The canonical SMILES for [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate is C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=N\OC(=O)c2ccccc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate?

The InChIKey is UTGHNIWDDQMWES-DOZARMRLSA-N. The full InChI is InChI=1S/C39H53NO10/c1-21-12-14-28-23(3)31(42-34-38(28)26(21)16-18-36(5,44-34)47-49-38)20-30(40-46-33(41)25-10-8-7-9-11-25)32-24(4)29-15-13-22(2)27-17-19-37(6)45-35(43-32)39(27,29)50-48-37/h7-11,21-24,26-29,31-32,34-35H,12-20H2,1-6H3/b40-30-/t21-,22-,23-,24-,26+,27+,28+,29+,31-,32+,34-,35-,36+,37+,38-,39-/m1/s1.

What are the key properties of [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate?

[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate has a molecular weight of 695.85 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] benzoate is sourced from PubChem (CID 90309853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).