(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

C37H32N2O6 — CID 140789743

IUPAC(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
SMILESC=CC(=O)ON1C(=O)c2ccc3c4c(C)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C37H32N2O6/c1-5-7-8-9-10-11-16-38-34(41)23-14-12-21-29-20(4)18-26-31-24(36(43)39(37(26)44)45-27(40)6-2)15-13-22(33(29)31)28-19(3)17-25(35(38)42)30(23)32(21)28/h6,12-15,17-18H,2,5,7-11,16H2,1,3-4H3
InChIKeyKSQJYCPHCGILDD-UHFFFAOYSA-N
MW600.67 g/mol
LogP7.55
Rot. Bonds9

About (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

(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 (PubChem CID 140789743) has the molecular formula C37H32N2O6 and a molecular weight of 600.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140789743
Molecular FormulaC37H32N2O6
Molecular Weight600.67 g/mol
Exact Mass600.23
IUPAC Name(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
SMILESC=CC(=O)ON1C(=O)c2ccc3c4c(C)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C37H32N2O6/c1-5-7-8-9-10-11-16-38-34(41)23-14-12-21-29-20(4)18-26-31-24(36(43)39(37(26)44)45-27(40)6-2)15-13-22(33(29)31)28-19(3)17-25(35(38)42)30(23)32(21)28/h6,12-15,17-18H,2,5,7-11,16H2,1,3-4H3
InChIKeyKSQJYCPHCGILDD-UHFFFAOYSA-N
XLogP7.55
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (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 with MolForge

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Related Compounds

7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-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 140789733
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-ethyl-22-fluoro-11-methyl-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 118055377
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
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-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-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
(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
22-bromo-7,18-dioctyl-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-decaene-11-carbonitrile
CID 87492121
11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-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 162702960
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)ON1C(=O)c2ccc3c4c(C)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.
What is the InChIKey of (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?
The InChIKey is KSQJYCPHCGILDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O6/c1-5-7-8-9-10-11-16-38-34(41)23-14-12-21-29-20(4)18-26-31-24(36(43)39(37(26)44)45-27(40)6-2)15-13-22(33(29)31)28-19(3)17-25(35(38)42)30(23)32(21)28/h6,12-15,17-18H,2,5,7-11,16H2,1,3-4H3.
What are the key properties of (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?
(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 has a molecular weight of 600.67 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140789743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).