[1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate

C41H57NO9 — CID 123854375

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

[1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate (PubChem CID 123854375) has the molecular formula C41H57NO9 and a molecular weight of 707.91 g/mol. Its IUPAC name is [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate.

Molecular Properties

• Compound Name: [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate
• PubChem CID: 123854375
• Molecular Formula: C41H57NO9
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.40
• IUPAC Name: [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate
• SMILES: C[C@H]1[C@@H](C(C[C@H]2O[C@@H]3C[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NOC(=O)Oc2ccccc2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C41H57NO9/c1-23-12-14-30-25(3)33(45-34-21-38(5)18-16-28(23)40(30,34)50-48-38)20-32(42-47-37(43)44-27-10-8-7-9-11-27)36-26(4)31-15-13-24(2)29-17-19-39(6)22-35(46-36)41(29,31)51-49-39/h7-11,23-26,28-31,33-36H,12-22H2,1-6H3/t23-,24-,25-,26-,28+,29+,30+,31+,33-,34-,35-,36+,38+,39+,40-,41-/m1/s1
• InChIKey: NXXKTLCJADPYBT-QEQVOHLQSA-N
• XLogP: 8.37
• TPSA: 103.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate (CID 123854375) is [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate.

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

The canonical SMILES for [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate is C[C@H]1[C@@H](C(C[C@H]2O[C@@H]3C[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NOC(=O)Oc2ccccc2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

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

The InChIKey is NXXKTLCJADPYBT-QEQVOHLQSA-N. The full InChI is InChI=1S/C41H57NO9/c1-23-12-14-30-25(3)33(45-34-21-38(5)18-16-28(23)40(30,34)50-48-38)20-32(42-47-37(43)44-27-10-8-7-9-11-27)36-26(4)31-15-13-24(2)29-17-19-39(6)22-35(46-36)41(29,31)51-49-39/h7-11,23-26,28-31,33-36H,12-22H2,1-6H3/t23-,24-,25-,26-,28+,29+,30+,31+,33-,34-,35-,36+,38+,39+,40-,41-/m1/s1.

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

[1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate has a molecular weight of 707.91 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] phenyl carbonate is sourced from PubChem (CID 123854375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).