[(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

C45H79N3O6 — CID 90677753

IUPAC[(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
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O[C@H]12
InChIInChI=1S/C45H79N3O6/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/h35-36,38,42-44,46H,3-34,37H2,1-2H3/b46-39+/t38-,42-,43+,44-/m1/s1
InChIKeyIWQLAEBGRKJIRH-QANYYHOJSA-N
MW758.14 g/mol
LogP12.00
Rot. Bonds35

About [(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

[(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 (PubChem CID 90677753) has the molecular formula C45H79N3O6 and a molecular weight of 758.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90677753
Molecular FormulaC45H79N3O6
Molecular Weight758.14 g/mol
Exact Mass757.60
IUPAC Name[(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
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O[C@H]12
InChIInChI=1S/C45H79N3O6/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/h35-36,38,42-44,46H,3-34,37H2,1-2H3/b46-39+/t38-,42-,43+,44-/m1/s1
InChIKeyIWQLAEBGRKJIRH-QANYYHOJSA-N
XLogP12.00
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.14
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is IWQLAEBGRKJIRH-QANYYHOJSA-N. The full InChI is InChI=1S/C45H79N3O6/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/h35-36,38,42-44,46H,3-34,37H2,1-2H3/b46-39+/t38-,42-,43+,44-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 758.14 g/mol, XLogP of 12.00, 35 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-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate is sourced from PubChem (CID 90677753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).