[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate

C45H75N3O6 — CID 90677769

IUPAC[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H]12
InChIInChI=1S/C45H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(49)51-37-38-42(43-44(52-38)48-36-35-39(46)47-45(48)54-43)53-41(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,38,42-44,46H,3-16,21-34,37H2,1-2H3/b19-17-,20-18-,46-39+/t38-,42-,43+,44-/m1/s1
InChIKeyVIDCWAXAQKBHMD-AEHZFVRLSA-N
MW754.11 g/mol
LogP11.55
Rot. Bonds33

About [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate

[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate (PubChem CID 90677769) has the molecular formula C45H75N3O6 and a molecular weight of 754.11 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
PubChem CID90677769
Molecular FormulaC45H75N3O6
Molecular Weight754.11 g/mol
Exact Mass753.57
IUPAC Name[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H]12
InChIInChI=1S/C45H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(49)51-37-38-42(43-44(52-38)48-36-35-39(46)47-45(48)54-43)53-41(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,38,42-44,46H,3-16,21-34,37H2,1-2H3/b19-17-,20-18-,46-39+/t38-,42-,43+,44-/m1/s1
InChIKeyVIDCWAXAQKBHMD-AEHZFVRLSA-N
XLogP11.55
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.11
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
CID 90677744
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride
CID 90677729
[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
CID 90669268
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dodecanoate
CID 90677711
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] nonanoate
CID 90677705
[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate
CID 56679622
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
CID 90669281
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
CID 90677761
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate (CID 90677769) is [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is VIDCWAXAQKBHMD-AEHZFVRLSA-N. The full InChI is InChI=1S/C45H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(49)51-37-38-42(43-44(52-38)48-36-35-39(46)47-45(48)54-43)53-41(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,38,42-44,46H,3-16,21-34,37H2,1-2H3/b19-17-,20-18-,46-39+/t38-,42-,43+,44-/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate?
[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 754.11 g/mol, XLogP of 11.55, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 90677769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).