[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone

C28H43N3O8 — CID 100975588

IUPAC[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CN3CCOCCOCCN(CCOCCOCC3)C[C@@H]3COCC(C1)(O2)O3
InChIInChI=1S/C28H43N3O8/c32-27(24-4-2-1-3-5-24)31-20-25-18-29-6-10-33-14-16-35-12-8-30(9-13-36-17-15-34-11-7-29)19-26-21-37-23-28(22-31,38-25)39-26/h1-5,25-26H,6-23H2/t25-,26-,28?/m1/s1
InChIKeyRHKJLYCGUFZUOB-AQTMLSCTSA-N
MW549.67 g/mol
LogP0.34
Rot. Bonds1

About [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone

[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone (PubChem CID 100975588) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone
PubChem CID100975588
Molecular FormulaC28H43N3O8
Molecular Weight549.67 g/mol
Exact Mass549.31
IUPAC Name[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CN3CCOCCOCCN(CCOCCOCC3)C[C@@H]3COCC(C1)(O2)O3
InChIInChI=1S/C28H43N3O8/c32-27(24-4-2-1-3-5-24)31-20-25-18-29-6-10-33-14-16-35-12-8-30(9-13-36-17-15-34-11-7-29)19-26-21-37-23-28(22-31,38-25)39-26/h1-5,25-26H,6-23H2/t25-,26-,28?/m1/s1
InChIKeyRHKJLYCGUFZUOB-AQTMLSCTSA-N
XLogP0.34
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone with MolForge

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Related Compounds

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1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
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[1'-(3,3-dimethylbutyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone?
The IUPAC name of [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone (CID 100975588) is [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone.
What is the SMILES notation for [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone?
The canonical SMILES for [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CN3CCOCCOCCN(CCOCCOCC3)C[C@@H]3COCC(C1)(O2)O3.
What is the InChIKey of [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone?
The InChIKey is RHKJLYCGUFZUOB-AQTMLSCTSA-N. The full InChI is InChI=1S/C28H43N3O8/c32-27(24-4-2-1-3-5-24)31-20-25-18-29-6-10-33-14-16-35-12-8-30(9-13-36-17-15-34-11-7-29)19-26-21-37-23-28(22-31,38-25)39-26/h1-5,25-26H,6-23H2/t25-,26-,28?/m1/s1.
What are the key properties of [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone?
[(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone has a molecular weight of 549.67 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,11R)-5,16,19,24,27,30,31-heptaoxa-1,9,13-triazatetracyclo[11.8.8.13,7.17,11]hentriacontan-9-yl]-phenylmethanone is sourced from PubChem (CID 100975588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).