[(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] N-[4-(trifluoromethoxy)phenyl]carbamate

C40H53F3N2O11 — CID 122674620

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] N-[4-(trifluoromethoxy)phenyl]carbamate

[(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] N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 122674620) has the molecular formula C40H53F3N2O11 and a molecular weight of 794.86 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] N-[4-(trifluoromethoxy)phenyl]carbamate.

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] N-[4-(trifluoromethoxy)phenyl]carbamate
• PubChem CID: 122674620
• Molecular Formula: C40H53F3N2O11
• Molecular Weight: 794.86 g/mol
• Exact Mass: 794.36
• 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] N-[4-(trifluoromethoxy)phenyl]carbamate
• 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)Nc2ccc(OC(F)(F)F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C40H53F3N2O11/c1-20-7-13-28-22(3)31(47-33-38(28)26(20)15-17-36(5,50-33)53-55-38)19-30(45-52-35(46)44-24-9-11-25(12-10-24)49-40(41,42)43)32-23(4)29-14-8-21(2)27-16-18-37(6)51-34(48-32)39(27,29)56-54-37/h9-12,20-23,26-29,31-34H,7-8,13-19H2,1-6H3,(H,44,46)/b45-30-/t20-,21-,22-,23-,26+,27+,28+,29+,31-,32+,33-,34-,36+,37+,38-,39-/m1/s1
• InChIKey: GCZGSEMUWKCRDW-LOTCERADSA-N
• XLogP: 8.38
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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] N-[4-(trifluoromethoxy)phenyl]carbamate?

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] N-[4-(trifluoromethoxy)phenyl]carbamate (CID 122674620) 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] N-[4-(trifluoromethoxy)phenyl]carbamate.

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] N-[4-(trifluoromethoxy)phenyl]carbamate?

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] N-[4-(trifluoromethoxy)phenyl]carbamate 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)Nc2ccc(OC(F)(F)F)cc2)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] N-[4-(trifluoromethoxy)phenyl]carbamate?

The InChIKey is GCZGSEMUWKCRDW-LOTCERADSA-N. The full InChI is InChI=1S/C40H53F3N2O11/c1-20-7-13-28-22(3)31(47-33-38(28)26(20)15-17-36(5,50-33)53-55-38)19-30(45-52-35(46)44-24-9-11-25(12-10-24)49-40(41,42)43)32-23(4)29-14-8-21(2)27-16-18-37(6)51-34(48-32)39(27,29)56-54-37/h9-12,20-23,26-29,31-34H,7-8,13-19H2,1-6H3,(H,44,46)/b45-30-/t20-,21-,22-,23-,26+,27+,28+,29+,31-,32+,33-,34-,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] N-[4-(trifluoromethoxy)phenyl]carbamate?

[(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] N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 794.86 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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] N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 122674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).