[(Z)-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] propanoate

C37H57NO8 — CID 118585637

About [(Z)-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] propanoate

[(Z)-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] propanoate (PubChem CID 118585637) has the molecular formula C37H57NO8 and a molecular weight of 643.86 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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate.

Molecular Properties

• Compound Name: [(Z)-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] propanoate
• PubChem CID: 118585637
• Molecular Formula: C37H57NO8
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.41
• IUPAC Name: [(Z)-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] propanoate
• SMILES: CCC(=O)O/N=C(/C[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C37H57NO8/c1-8-32(39)42-38-28(33-23(5)27-12-10-21(3)25-14-16-35(7)19-31(41-33)37(25,27)46-44-35)17-29-22(4)26-11-9-20(2)24-13-15-34(6)18-30(40-29)36(24,26)45-43-34/h20-27,29-31,33H,8-19H2,1-7H3/b38-28-/t20-,21-,22-,23-,24+,25+,26+,27+,29-,30-,31-,33+,34+,35+,36-,37-/m1/s1
• InChIKey: BXJHSQUGHYOMLN-FUOZTBKYSA-N
• XLogP: 7.10
• TPSA: 94.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate?

The IUPAC name of [(Z)-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] propanoate (CID 118585637) is [(Z)-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] propanoate.

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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate?

The canonical SMILES for [(Z)-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] propanoate is CCC(=O)O/N=C(/C[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate?

The InChIKey is BXJHSQUGHYOMLN-FUOZTBKYSA-N. The full InChI is InChI=1S/C37H57NO8/c1-8-32(39)42-38-28(33-23(5)27-12-10-21(3)25-14-16-35(7)19-31(41-33)37(25,27)46-44-35)17-29-22(4)26-11-9-20(2)24-13-15-34(6)18-30(40-29)36(24,26)45-43-34/h20-27,29-31,33H,8-19H2,1-7H3/b38-28-/t20-,21-,22-,23-,24+,25+,26+,27+,29-,30-,31-,33+,34+,35+,36-,37-/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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate?

[(Z)-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] propanoate has a molecular weight of 643.86 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] propanoate is sourced from PubChem (CID 118585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).