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

C35H54N2O10 — CID 77106472

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

[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate (PubChem CID 77106472) has the molecular formula C35H54N2O10 and a molecular weight of 662.82 g/mol. Its IUPAC name is [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate
• PubChem CID: 77106472
• Molecular Formula: C35H54N2O10
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.38
• IUPAC Name: [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate
• SMILES: C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)C53OO4)=N\OC(=O)N(C)C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1C42OO3
• InChI: InChI=1S/C35H54N2O10/c1-18-9-11-24-20(3)27(39-29-34(24)22(18)13-15-32(5,41-29)44-46-34)17-26(36-43-31(38)37(7)8)28-21(4)25-12-10-19(2)23-14-16-33(6)42-30(40-28)35(23,25)47-45-33/h18-25,27-30H,9-17H2,1-8H3/b36-26-/t18-,19-,20-,21-,22?,23?,24+,25+,27-,28+,29-,30-,32+,33+,34?,35?/m1/s1
• InChIKey: UCYNVBBPTPGPGJ-MYBLBEKMSA-N
• XLogP: 5.93
• TPSA: 115.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	5.93
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)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate?

The IUPAC name of [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate (CID 77106472) is [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate.

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

The canonical SMILES for [(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate is C[C@H]1[C@@H](/C(C[C@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)C53OO4)=N\OC(=O)N(C)C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1C42OO3.

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

The InChIKey is UCYNVBBPTPGPGJ-MYBLBEKMSA-N. The full InChI is InChI=1S/C35H54N2O10/c1-18-9-11-24-20(3)27(39-29-34(24)22(18)13-15-32(5,41-29)44-46-34)17-26(36-43-31(38)37(7)8)28-21(4)25-12-10-19(2)23-14-16-33(6)42-30(40-28)35(23,25)47-45-33/h18-25,27-30H,9-17H2,1-8H3/b36-26-/t18-,19-,20-,21-,22?,23?,24+,25+,27-,28+,29-,30-,32+,33+,34?,35?/m1/s1.

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

[(Z)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate has a molecular weight of 662.82 g/mol, XLogP of 5.93, 4 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)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylideneamino] N,N-dimethylcarbamate is sourced from PubChem (CID 77106472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).