2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde

C38H56F3NO9 — CID 58318330

IUPAC2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde
SMILESC[C@@H]1CC[C@H]2C(CN(CC=O)CCCCO[C@@]3(C)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32O4
InChIInChI=1S/C38H56F3NO9/c1-22-10-12-29-25(30(38(39,40)41)45-31-36(29)26(22)13-15-33(4,46-31)49-36)21-42(18-19-43)17-7-8-20-44-35(6)24(3)28-11-9-23(2)27-14-16-34(5)47-32(48-35)37(27,28)51-50-34/h19,22-24,26-29,31-32H,7-18,20-21H2,1-6H3/t22-,23-,24-,26?,27?,28+,29+,31-,32+,33-,34+,35+,36-,37-/m1/s1
InChIKeyPKOSLPVJACUFGM-GYHMAMPKSA-N
MW727.86 g/mol
LogP7.01
Rot. Bonds10

About 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde

2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde (PubChem CID 58318330) has the molecular formula C38H56F3NO9 and a molecular weight of 727.86 g/mol. Its IUPAC name is 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde
PubChem CID58318330
Molecular FormulaC38H56F3NO9
Molecular Weight727.86 g/mol
Exact Mass727.39
IUPAC Name2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde
SMILESC[C@@H]1CC[C@H]2C(CN(CC=O)CCCCO[C@@]3(C)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32O4
InChIInChI=1S/C38H56F3NO9/c1-22-10-12-29-25(30(38(39,40)41)45-31-36(29)26(22)13-15-33(4,46-31)49-36)21-42(18-19-43)17-7-8-20-44-35(6)24(3)28-11-9-23(2)27-14-16-34(5)47-32(48-35)37(27,28)51-50-34/h19,22-24,26-29,31-32H,7-18,20-21H2,1-6H3/t22-,23-,24-,26?,27?,28+,29+,31-,32+,33-,34+,35+,36-,37-/m1/s1
InChIKeyPKOSLPVJACUFGM-GYHMAMPKSA-N
XLogP7.01
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde with MolForge

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Related Compounds

2-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetic acid
CID 88937136
N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
CID 89166946
N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine
CID 158424319
(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 58318327
(2S,3S)-1-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol
CID 157113652
(1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 58318311
1-[2-[[(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]ethyl]-4-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]piperazine
CID 88937115
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[4-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butylsulfanyl]butoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 160515585
N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine
CID 91555165
(1S,5R,8S,12R,13R)-1,5-dimethyl-9-[[(E)-4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]methyl]-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene;(2R,3R)-1-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol;(2S,3S)-1-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]-4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butane-2,3-diol
CID 159750340
(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 88934510
9-ethyl-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-ene
CID 91115827

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde?
The IUPAC name of 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde (CID 58318330) is 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde?
The canonical SMILES for 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde is C[C@@H]1CC[C@H]2C(CN(CC=O)CCCCO[C@@]3(C)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32O4.
What is the InChIKey of 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde?
The InChIKey is PKOSLPVJACUFGM-GYHMAMPKSA-N. The full InChI is InChI=1S/C38H56F3NO9/c1-22-10-12-29-25(30(38(39,40)41)45-31-36(29)26(22)13-15-33(4,46-31)49-36)21-42(18-19-43)17-7-8-20-44-35(6)24(3)28-11-9-23(2)27-14-16-34(5)47-32(48-35)37(27,28)51-50-34/h19,22-24,26-29,31-32H,7-18,20-21H2,1-6H3/t22-,23-,24-,26?,27?,28+,29+,31-,32+,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde?
2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde has a molecular weight of 727.86 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-en-9-yl]methyl-[4-[[(1S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]amino]acetaldehyde is sourced from PubChem (CID 58318330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).