benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate

C50H78N2O10 — CID 134841532

IUPACbenzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate
SMILESO=C(CCCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCCCC(=O)OCc2ccccc2)CCOCCOCC1)OCc1ccccc1
InChIInChI=1S/C50H78N2O10/c53-47(27-19-9-5-1-3-7-11-21-29-49(55)61-43-45-23-15-13-16-24-45)51-31-35-57-39-41-59-37-33-52(34-38-60-42-40-58-36-32-51)48(54)28-20-10-6-2-4-8-12-22-30-50(56)62-44-46-25-17-14-18-26-46/h13-18,23-26H,1-12,19-22,27-44H2
InChIKeyPHBDIMMUBAPVCI-UHFFFAOYSA-N
MW867.18 g/mol
LogP9.01
Rot. Bonds26

About benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate

benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate (PubChem CID 134841532) has the molecular formula C50H78N2O10 and a molecular weight of 867.18 g/mol. Its IUPAC name is benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate.

Molecular Properties

Compound Namebenzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate
PubChem CID134841532
Molecular FormulaC50H78N2O10
Molecular Weight867.18 g/mol
Exact Mass866.57
IUPAC Namebenzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate
SMILESO=C(CCCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCCCC(=O)OCc2ccccc2)CCOCCOCC1)OCc1ccccc1
InChIInChI=1S/C50H78N2O10/c53-47(27-19-9-5-1-3-7-11-21-29-49(55)61-43-45-23-15-13-16-24-45)51-31-35-57-39-41-59-37-33-52(34-38-60-42-40-58-36-32-51)48(54)28-20-10-6-2-4-8-12-22-30-50(56)62-44-46-25-17-14-18-26-46/h13-18,23-26H,1-12,19-22,27-44H2
InChIKeyPHBDIMMUBAPVCI-UHFFFAOYSA-N
XLogP9.01
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.18
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate?
The IUPAC name of benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate (CID 134841532) is benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate.
What is the SMILES notation for benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate?
The canonical SMILES for benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate is O=C(CCCCCCCCCCC(=O)N1CCOCCOCCN(C(=O)CCCCCCCCCCC(=O)OCc2ccccc2)CCOCCOCC1)OCc1ccccc1.
What is the InChIKey of benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate?
The InChIKey is PHBDIMMUBAPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78N2O10/c53-47(27-19-9-5-1-3-7-11-21-29-49(55)61-43-45-23-15-13-16-24-45)51-31-35-57-39-41-59-37-33-52(34-38-60-42-40-58-36-32-51)48(54)28-20-10-6-2-4-8-12-22-30-50(56)62-44-46-25-17-14-18-26-46/h13-18,23-26H,1-12,19-22,27-44H2.
What are the key properties of benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate?
benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate has a molecular weight of 867.18 g/mol, XLogP of 9.01, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate is sourced from PubChem (CID 134841532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).