N-prop-2-ynoxy-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]ethanimine

C37H55NO7 — CID 123219326

IUPACN-prop-2-ynoxy-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]ethanimine
SMILESC#CCON=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
InChIInChI=1S/C37H55NO7/c1-8-17-39-38-29(33-24(5)28-12-10-22(3)26-14-16-35(7)20-32(41-33)37(26,28)45-43-35)18-30-23(4)27-11-9-21(2)25-13-15-34(6)19-31(40-30)36(25,27)44-42-34/h1,21-28,30-33H,9-20H2,2-7H3/t21-,22-,23-,24-,25+,26+,27+,28+,30-,31-,32-,33+,34+,35+,36-,37-/m1/s1
InChIKeyZJAZVRFLDGJQLR-TYJKXWACSA-N
MW625.85 g/mol
LogP6.80
Rot. Bonds5

About N-prop-2-ynoxy-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]ethanimine

N-prop-2-ynoxy-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]ethanimine (PubChem CID 123219326) has the molecular formula C37H55NO7 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-prop-2-ynoxy-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]ethanimine.

Molecular Properties

Compound NameN-prop-2-ynoxy-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]ethanimine
PubChem CID123219326
Molecular FormulaC37H55NO7
Molecular Weight625.85 g/mol
Exact Mass625.40
IUPAC NameN-prop-2-ynoxy-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]ethanimine
SMILESC#CCON=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
InChIInChI=1S/C37H55NO7/c1-8-17-39-38-29(33-24(5)28-12-10-22(3)26-14-16-35(7)20-32(41-33)37(26,28)45-43-35)18-30-23(4)27-11-9-21(2)25-13-15-34(6)19-31(40-30)36(25,27)44-42-34/h1,21-28,30-33H,9-20H2,2-7H3/t21-,22-,23-,24-,25+,26+,27+,28+,30-,31-,32-,33+,34+,35+,36-,37-/m1/s1
InChIKeyZJAZVRFLDGJQLR-TYJKXWACSA-N
XLogP6.80
TPSA76.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-prop-2-ynoxy-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]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynoxy-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]ethanimine?
The IUPAC name of N-prop-2-ynoxy-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]ethanimine (CID 123219326) is N-prop-2-ynoxy-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]ethanimine.
What is the SMILES notation for N-prop-2-ynoxy-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]ethanimine?
The canonical SMILES for N-prop-2-ynoxy-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]ethanimine is C#CCON=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 N-prop-2-ynoxy-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]ethanimine?
The InChIKey is ZJAZVRFLDGJQLR-TYJKXWACSA-N. The full InChI is InChI=1S/C37H55NO7/c1-8-17-39-38-29(33-24(5)28-12-10-22(3)26-14-16-35(7)20-32(41-33)37(26,28)45-43-35)18-30-23(4)27-11-9-21(2)25-13-15-34(6)19-31(40-30)36(25,27)44-42-34/h1,21-28,30-33H,9-20H2,2-7H3/t21-,22-,23-,24-,25+,26+,27+,28+,30-,31-,32-,33+,34+,35+,36-,37-/m1/s1.
What are the key properties of N-prop-2-ynoxy-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]ethanimine?
N-prop-2-ynoxy-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]ethanimine has a molecular weight of 625.85 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynoxy-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]ethanimine is sourced from PubChem (CID 123219326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).