33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione

C41H82N4O15 — CID 102375956

IUPAC33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione
SMILESCN1CC(=O)NCCCCCCCCCNC(=O)CN(C)CC(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)C1
InChIInChI=1S/C41H82N4O15/c1-44-32-38(46)36-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-50-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-37-39(47)33-45(2)35-41(49)43-11-9-7-5-3-4-6-8-10-42-40(48)34-44/h38-39,46-47H,3-37H2,1-2H3,(H,42,48)(H,43,49)
InChIKeyQIZZEILYNNXZCG-UHFFFAOYSA-N
MW871.12 g/mol
LogP-0.27
Rot. Bonds

About 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione

33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione (PubChem CID 102375956) has the molecular formula C41H82N4O15 and a molecular weight of 871.12 g/mol. Its IUPAC name is 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione.

Molecular Properties

Compound Name33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione
PubChem CID102375956
Molecular FormulaC41H82N4O15
Molecular Weight871.12 g/mol
Exact Mass870.58
IUPAC Name33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione
SMILESCN1CC(=O)NCCCCCCCCCNC(=O)CN(C)CC(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)C1
InChIInChI=1S/C41H82N4O15/c1-44-32-38(46)36-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-50-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-37-39(47)33-45(2)35-41(49)43-11-9-7-5-3-4-6-8-10-42-40(48)34-44/h38-39,46-47H,3-37H2,1-2H3,(H,42,48)(H,43,49)
InChIKeyQIZZEILYNNXZCG-UHFFFAOYSA-N
XLogP-0.27
TPSA206.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.12
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione?
The IUPAC name of 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione (CID 102375956) is 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione.
What is the SMILES notation for 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione?
The canonical SMILES for 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione is CN1CC(=O)NCCCCCCCCCNC(=O)CN(C)CC(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)C1.
What is the InChIKey of 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione?
The InChIKey is QIZZEILYNNXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N4O15/c1-44-32-38(46)36-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-50-13-15-52-17-19-54-21-23-56-25-27-58-29-31-60-37-39(47)33-45(2)35-41(49)43-11-9-7-5-3-4-6-8-10-42-40(48)34-44/h38-39,46-47H,3-37H2,1-2H3,(H,42,48)(H,43,49).
What are the key properties of 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione?
33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione has a molecular weight of 871.12 g/mol, XLogP of -0.27, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 33,53-dihydroxy-35,51-dimethyl-1,4,7,10,13,16,19,22,25,28,31-undecaoxa-35,38,48,51-tetrazacyclotetrapentacontane-37,49-dione is sourced from PubChem (CID 102375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).