3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate

C34H22Br4N2O8 — CID 132547596

IUPAC3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCOC(C)=O)C5=O
InChIInChI=1S/C34H22Br4N2O8/c1-13(41)47-7-3-5-39-31(43)15-9-19(35)25-27-21(37)11-17-24-18(34(46)40(33(17)45)6-4-8-48-14(2)42)12-22(38)28(30(24)27)26-20(36)10-16(32(39)44)23(15)29(25)26/h9-12H,3-8H2,1-2H3
InChIKeyVFHGTMVGLNFKIM-UHFFFAOYSA-N
MW906.17 g/mol
LogP7.89
Rot. Bonds8

About 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate

3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate (PubChem CID 132547596) has the molecular formula C34H22Br4N2O8 and a molecular weight of 906.17 g/mol. Its IUPAC name is 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate.

Molecular Properties

Compound Name3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate
PubChem CID132547596
Molecular FormulaC34H22Br4N2O8
Molecular Weight906.17 g/mol
Exact Mass901.81
IUPAC Name3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCOC(C)=O)C5=O
InChIInChI=1S/C34H22Br4N2O8/c1-13(41)47-7-3-5-39-31(43)15-9-19(35)25-27-21(37)11-17-24-18(34(46)40(33(17)45)6-4-8-48-14(2)42)12-22(38)28(30(24)27)26-20(36)10-16(32(39)44)23(15)29(25)26/h9-12H,3-8H2,1-2H3
InChIKeyVFHGTMVGLNFKIM-UHFFFAOYSA-N
XLogP7.89
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.17
LogP ≤ 57.89
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 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate with MolForge

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Related Compounds

2,9-dibromo-6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 3109734
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
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
10-(2,5-dioxopyrrol-1-yl)decyl acetate
CID 175460428
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985
7,18-bis(3-hydroxypropyl)-11,14,22,26-tetrakis[(2-methylpropan-2-yl)oxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 101199312
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
5,7-dibromo-3,9,12,20-tetrachloro-16-[2-(2-hydroxyethoxy)ethyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 154951958
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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate?
The IUPAC name of 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate (CID 132547596) is 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate.
What is the SMILES notation for 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate?
The canonical SMILES for 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate is CC(=O)OCCCN1C(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(CCCOC(C)=O)C5=O.
What is the InChIKey of 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate?
The InChIKey is VFHGTMVGLNFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br4N2O8/c1-13(41)47-7-3-5-39-31(43)15-9-19(35)25-27-21(37)11-17-24-18(34(46)40(33(17)45)6-4-8-48-14(2)42)12-22(38)28(30(24)27)26-20(36)10-16(32(39)44)23(15)29(25)26/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate?
3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate has a molecular weight of 906.17 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(3-acetyloxypropyl)-11,14,22,26-tetrabromo-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propyl acetate is sourced from PubChem (CID 132547596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).