[(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate

C42H59ClN2O8 — CID 172951785

About [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate

[(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate (PubChem CID 172951785) has the molecular formula C42H59ClN2O8 and a molecular weight of 755.39 g/mol. Its IUPAC name is [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate
• PubChem CID: 172951785
• Molecular Formula: C42H59ClN2O8
• Molecular Weight: 755.39 g/mol
• Exact Mass: 754.40
• IUPAC Name: [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate
• SMILES: Cc1cc(Cl)cc(NC(=O)O/N=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)[C@H]2O[C@@H]3C[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1
• InChI: InChI=1S/C42H59ClN2O8/c1-22-16-27(43)18-28(17-22)44-38(46)49-45-33(37-26(5)32-11-9-24(3)30-13-15-40(7)21-36(48-37)42(30,32)53-51-40)19-34-25(4)31-10-8-23(2)29-12-14-39(6)20-35(47-34)41(29,31)52-50-39/h16-18,23-26,29-32,34-37H,8-15,19-21H2,1-7H3,(H,44,46)/b45-33-/t23-,24-,25-,26-,29+,30+,31+,32+,34-,35-,36-,37+,39-,40-,41-,42-/m1/s1
• InChIKey: RNYMKCBBMUGECC-OLPNXMOESA-N
• XLogP: 9.36
• TPSA: 106.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.39
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
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[(1R,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] N-(3-chloro-5-methylphenyl)carbamate?

The IUPAC name of [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate (CID 172951785) is [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate.

What is the SMILES notation for [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate?

The canonical SMILES for [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate is Cc1cc(Cl)cc(NC(=O)O/N=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)[C@H]2O[C@@H]3C[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1.

What is the InChIKey of [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate?

The InChIKey is RNYMKCBBMUGECC-OLPNXMOESA-N. The full InChI is InChI=1S/C42H59ClN2O8/c1-22-16-27(43)18-28(17-22)44-38(46)49-45-33(37-26(5)32-11-9-24(3)30-13-15-40(7)21-36(48-37)42(30,32)53-51-40)19-34-25(4)31-10-8-23(2)29-12-14-39(6)20-35(47-34)41(29,31)52-50-39/h16-18,23-26,29-32,34-37H,8-15,19-21H2,1-7H3,(H,44,46)/b45-33-/t23-,24-,25-,26-,29+,30+,31+,32+,34-,35-,36-,37+,39-,40-,41-,42-/m1/s1.

What are the key properties of [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate?

[(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate has a molecular weight of 755.39 g/mol, XLogP of 9.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1,2-bis[(1R,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] N-(3-chloro-5-methylphenyl)carbamate is sourced from PubChem (CID 172951785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).