dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate

About dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate

dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate (PubChem CID 122231375) has the molecular formula C52H62N2O8 and a molecular weight of 843.07 g/mol. Its IUPAC name is dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate.

Molecular Properties

Compound Name	dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate
PubChem CID	122231375
Molecular Formula	C52H62N2O8
Molecular Weight	843.07 g/mol
Exact Mass	842.45
IUPAC Name	dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate
SMILES	CCCCCCCCCCCCOC(=O)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(=O)OCCCCCCCCCCCC)C5=O
InChI	InChI=1S/C52H62N2O8/c1-3-5-7-9-11-13-15-17-19-21-31-61-43(55)33-53-49(57)39-27-23-35-37-25-29-41-48-42(30-26-38(46(37)48)36-24-28-40(50(53)58)47(39)45(35)36)52(60)54(51(41)59)34-44(56)62-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3
InChIKey	JZFWQESELWCLBA-UHFFFAOYSA-N
XLogP	11.86
TPSA	127.36 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	26
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.07
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate?

The IUPAC name of dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate (CID 122231375) is dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate.

What is the SMILES notation for dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate?

The canonical SMILES for dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate is CCCCCCCCCCCCOC(=O)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(=O)OCCCCCCCCCCCC)C5=O.

What is the InChIKey of dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate?

The InChIKey is JZFWQESELWCLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N2O8/c1-3-5-7-9-11-13-15-17-19-21-31-61-43(55)33-53-49(57)39-27-23-35-37-25-29-41-48-42(30-26-38(46(37)48)36-24-28-40(50(53)58)47(39)45(35)36)52(60)54(51(41)59)34-44(56)62-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3.

What are the key properties of dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate?

dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate has a molecular weight of 843.07 g/mol, XLogP of 11.86, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate is sourced from PubChem (CID 122231375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).