1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol

C27H54N8O3 — CID 169229353

IUPAC1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol
SMILESOC1CN2CCN3CCN4CCN(CCN(CCN(CC2)C1)CCN1CCN(CC3)CC(O)C1)CC(O)C4
InChIInChI=1S/C27H54N8O3/c36-25-19-30-7-1-28-2-8-31-15-17-34(23-26(37)21-31)11-5-29(4-10-33(20-25)14-13-30)6-12-35-18-16-32(9-3-28)22-27(38)24-35/h25-27,36-38H,1-24H2
InChIKeyFOWLPPSYQLHFGC-UHFFFAOYSA-N
MW538.78 g/mol
LogP-3.45
Rot. Bonds

About 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol

1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol (PubChem CID 169229353) has the molecular formula C27H54N8O3 and a molecular weight of 538.78 g/mol. Its IUPAC name is 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol.

Molecular Properties

Compound Name1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol
PubChem CID169229353
Molecular FormulaC27H54N8O3
Molecular Weight538.78 g/mol
Exact Mass538.43
IUPAC Name1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol
SMILESOC1CN2CCN3CCN4CCN(CCN(CCN(CC2)C1)CCN1CCN(CC3)CC(O)C1)CC(O)C4
InChIInChI=1S/C27H54N8O3/c36-25-19-30-7-1-28-2-8-31-15-17-34(23-26(37)21-31)11-5-29(4-10-33(20-25)14-13-30)6-12-35-18-16-32(9-3-28)22-27(38)24-35/h25-27,36-38H,1-24H2
InChIKeyFOWLPPSYQLHFGC-UHFFFAOYSA-N
XLogP-3.45
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 5-3.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 14999065
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
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1,5-diazabicyclo[3.2.2]nonan-3-ylmethanol
CID 126580611
3-methyl-1,5-diazabicyclo[3.2.2]nonane
CID 67679807
(3R,5S)-1-azabicyclo[3.3.1]nonan-3-ol
CID 96839852
1-(1-bicyclo[1.1.1]pentanyl)azetidin-3-ol
CID 155896453
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
1-[2-(azetidin-3-yl)ethyl]azetidin-3-ol
CID 126580737
1-(pyrrolidin-1-ylmethyl)azetidin-3-ol
CID 67354689
3-hydroxyazetidine-1-carbothialdehyde
CID 121321380
1-(fluoromethyl)azetidin-3-ol
CID 163501789
1-piperazin-1-ylsulfonylazetidin-3-ol;hydrochloride
CID 138039753

Frequently Asked Questions

What is the IUPAC name of 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol?
The IUPAC name of 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol (CID 169229353) is 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol.
What is the SMILES notation for 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol?
The canonical SMILES for 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol is OC1CN2CCN3CCN4CCN(CCN(CCN(CC2)C1)CCN1CCN(CC3)CC(O)C1)CC(O)C4.
What is the InChIKey of 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol?
The InChIKey is FOWLPPSYQLHFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N8O3/c36-25-19-30-7-1-28-2-8-31-15-17-34(23-26(37)21-31)11-5-29(4-10-33(20-25)14-13-30)6-12-35-18-16-32(9-3-28)22-27(38)24-35/h25-27,36-38H,1-24H2.
What are the key properties of 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol?
1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol has a molecular weight of 538.78 g/mol, XLogP of -3.45, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol is sourced from PubChem (CID 169229353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).