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

C52H62N2O8 — CID 122231377

IUPACheptyl 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
SMILESCCCCCCCOC(=O)CCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCCC(=O)OCCCCCCC)C5=O
InChIInChI=1S/C52H62N2O8/c1-3-5-7-13-19-33-61-43(55)21-15-9-11-17-31-53-49(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)32-18-12-10-16-22-44(56)62-34-20-14-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyHEEDAPGNMKXXAG-UHFFFAOYSA-N
MW843.07 g/mol
LogP11.86
Rot. Bonds26

About 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

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 (PubChem CID 122231377) has the molecular formula C52H62N2O8 and a molecular weight of 843.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptyl 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
PubChem CID122231377
Molecular FormulaC52H62N2O8
Molecular Weight843.07 g/mol
Exact Mass842.45
IUPAC Nameheptyl 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
SMILESCCCCCCCOC(=O)CCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCCC(=O)OCCCCCCC)C5=O
InChIInChI=1S/C52H62N2O8/c1-3-5-7-13-19-33-61-43(55)21-15-9-11-17-31-53-49(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)32-18-12-10-16-22-44(56)62-34-20-14-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyHEEDAPGNMKXXAG-UHFFFAOYSA-N
XLogP11.86
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 511.86
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-dihexyl-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-decaene-6,8,17,19-tetrone
CID 12662880
7,18-diheptyl-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-decaene-6,8,17,19-tetrone;ethane
CID 156899689
7-(3-aminopropyl)-18-dodecyl-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-decaene-6,8,17,19-tetrone
CID 156899697
7-methyl-18-tridecyl-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-decaene-6,8,17,19-tetrone
CID 59566460
butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
CID 135234468
bis(7-methyl-18-pentyl-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-decaene-6,8,17,19-tetrone);pentane
CID 158650735
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
11,22-dibromo-7,18-dioctadecyl-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-decaene-6,8,17,19-tetrone
CID 56642040
7-butyl-18-methyl-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-decaene-6,8,17,19-tetrone
CID 20683575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCOC(=O)CCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCCCCC(=O)OCCCCCCC)C5=O.
What is the InChIKey of 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?
The InChIKey is HEEDAPGNMKXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N2O8/c1-3-5-7-13-19-33-61-43(55)21-15-9-11-17-31-53-49(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)32-18-12-10-16-22-44(56)62-34-20-14-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 122231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).