(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione

C39H75N3O6 — CID 15885025

IUPAC(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
SMILESC[C@@H]1CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN1
InChIInChI=1S/C39H75N3O6/c1-34-22-16-10-4-7-13-19-26-38(44)47-32-29-41-36(3)24-18-12-6-9-15-21-27-39(45)48-33-30-42-35(2)23-17-11-5-8-14-20-25-37(43)46-31-28-40-34/h34-36,40-42H,4-33H2,1-3H3/t34-,35-,36-/m1/s1
InChIKeyXCFRMFHEXJCEOE-KUFDTJSHSA-N
MW682.04 g/mol
LogP7.93
Rot. Bonds

About (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione

(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione (PubChem CID 15885025) has the molecular formula C39H75N3O6 and a molecular weight of 682.04 g/mol. Its IUPAC name is (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione.

Molecular Properties

Compound Name(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
PubChem CID15885025
Molecular FormulaC39H75N3O6
Molecular Weight682.04 g/mol
Exact Mass681.57
IUPAC Name(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
SMILESC[C@@H]1CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN1
InChIInChI=1S/C39H75N3O6/c1-34-22-16-10-4-7-13-19-26-38(44)47-32-29-41-36(3)24-18-12-6-9-15-21-27-39(45)48-33-30-42-35(2)23-17-11-5-8-14-20-25-37(43)46-31-28-40-34/h34-36,40-42H,4-33H2,1-3H3/t34-,35-,36-/m1/s1
InChIKeyXCFRMFHEXJCEOE-KUFDTJSHSA-N
XLogP7.93
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.04
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione with MolForge

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Launch Full Analysis

Related Compounds

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CID 10474155
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CID 103019
Octadecanoic acid, 2-[(1-oxooctadecyl)amino]ethyl ester
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Carpaine
CID 442630
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CID 73425527
[(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 145991229
Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
CID 54459451
[3,3-Dimethoxy-2-(tetradecanoylamino)propyl] tetradecanoate
CID 464132
[2-(Hexadecanoylamino)-3,3-dimethoxy-propyl] hexadecanoate
CID 484580
Pseudocarpaine
CID 12305270
2,6-Piperidinedicarboxylic acid, bis(2-(diethylamino)ethyl) ester, trihydrochloride
CID 24842646
Amphiphile, XVII
CID 71463433

Frequently Asked Questions

What is the IUPAC name of (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione?
The IUPAC name of (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione (CID 15885025) is (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione.
What is the SMILES notation for (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione?
The canonical SMILES for (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione is C[C@@H]1CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN1.
What is the InChIKey of (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione?
The InChIKey is XCFRMFHEXJCEOE-KUFDTJSHSA-N. The full InChI is InChI=1S/C39H75N3O6/c1-34-22-16-10-4-7-13-19-26-38(44)47-32-29-41-36(3)24-18-12-6-9-15-21-27-39(45)48-33-30-42-35(2)23-17-11-5-8-14-20-25-37(43)46-31-28-40-34/h34-36,40-42H,4-33H2,1-3H3/t34-,35-,36-/m1/s1.
What are the key properties of (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione?
(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione has a molecular weight of 682.04 g/mol, XLogP of 7.93, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione is sourced from PubChem (CID 15885025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).