(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate

C26H26N2O8 — CID 87902888

IUPAC(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
SMILESCCCCCC(=O)ON1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(OC(=O)CCCCC)C3=O
InChIInChI=1S/C26H26N2O8/c1-3-5-7-9-19(29)35-27-23(31)15-11-13-17-22-18(14-12-16(21(15)22)24(27)32)26(34)28(25(17)33)36-20(30)10-8-6-4-2/h11-14H,3-10H2,1-2H3
InChIKeyWVZSSBAZORRLGE-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.11
Rot. Bonds10

About (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate

(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate (PubChem CID 87902888) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate.

Molecular Properties

Compound Name(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
PubChem CID87902888
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
SMILESCCCCCC(=O)ON1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(OC(=O)CCCCC)C3=O
InChIInChI=1S/C26H26N2O8/c1-3-5-7-9-19(29)35-27-23(31)15-11-13-17-22-18(14-12-16(21(15)22)24(27)32)26(34)28(25(17)33)36-20(30)10-8-6-4-2/h11-14H,3-10H2,1-2H3
InChIKeyWVZSSBAZORRLGE-UHFFFAOYSA-N
XLogP4.11
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(1,3-dioxoisoindol-2-yl) octaneperoxoate
CID 123775241
heptyl 7-[18-(7-heptoxy-7-oxoheptyl)-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]heptanoate
CID 122231377
2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
CID 88869990
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
(11,22-dimethyl-18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl) prop-2-enoate
CID 140789743
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate
CID 129308444
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(9-oxoacridin-10-yl) hexanoate
CID 154249788

Frequently Asked Questions

What is the IUPAC name of (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate?
The IUPAC name of (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate (CID 87902888) is (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate.
What is the SMILES notation for (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate?
The canonical SMILES for (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate is CCCCCC(=O)ON1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(OC(=O)CCCCC)C3=O.
What is the InChIKey of (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate?
The InChIKey is WVZSSBAZORRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-3-5-7-9-19(29)35-27-23(31)15-11-13-17-22-18(14-12-16(21(15)22)24(27)32)26(34)28(25(17)33)36-20(30)10-8-6-4-2/h11-14H,3-10H2,1-2H3.
What are the key properties of (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate?
(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate has a molecular weight of 494.50 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate is sourced from PubChem (CID 87902888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).