7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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

C51H48N2O6S2 — CID 155632303

IUPAC7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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
SMILESCCCCCC(C)N1C(=O)c2ccc3c4c(-c5cc6c(s5)-c5sc(C)cc5C65OCCO5)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(C(C)CCCCC)C5=O
InChIInChI=1S/C51H48N2O6S2/c1-7-9-11-13-26(4)52-47(54)31-18-16-30-40-33(38-24-37-46(61-38)45-36(22-28(6)60-45)51(37)58-19-20-59-51)23-35-42-32(48(55)53(50(35)57)27(5)14-12-10-8-2)17-15-29(44(40)42)39-25(3)21-34(49(52)56)41(31)43(30)39/h15-18,21-24,26-27H,7-14,19-20H2,1-6H3
InChIKeyLDSHHMBLIMXSOB-UHFFFAOYSA-N
MW849.09 g/mol
LogP12.50
Rot. Bonds11

About 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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

7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 (PubChem CID 155632303) has the molecular formula C51H48N2O6S2 and a molecular weight of 849.09 g/mol. Its IUPAC name is 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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.

Molecular Properties

Compound Name7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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
PubChem CID155632303
Molecular FormulaC51H48N2O6S2
Molecular Weight849.09 g/mol
Exact Mass848.30
IUPAC Name7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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
SMILESCCCCCC(C)N1C(=O)c2ccc3c4c(-c5cc6c(s5)-c5sc(C)cc5C65OCCO5)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(C(C)CCCCC)C5=O
InChIInChI=1S/C51H48N2O6S2/c1-7-9-11-13-26(4)52-47(54)31-18-16-30-40-33(38-24-37-46(61-38)45-36(22-28(6)60-45)51(37)58-19-20-59-51)23-35-42-32(48(55)53(50(35)57)27(5)14-12-10-8-2)17-15-29(44(40)42)39-25(3)21-34(49(52)56)41(31)43(30)39/h15-18,21-24,26-27H,7-14,19-20H2,1-6H3
InChIKeyLDSHHMBLIMXSOB-UHFFFAOYSA-N
XLogP12.50
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 512.50
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 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 with MolForge

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Related Compounds

6-heptan-2-yl-13-(13-heptan-2-yl-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)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59734863
6-heptan-2-yl-13-(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)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71168540
11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118879798
7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-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 122383209
7-butyl-18-heptan-2-yl-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 20829636
11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-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 132609850
7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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 121259410
6-(13-heptan-2-yl-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)-13-methyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 70876454
6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58391731
15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone
CID 167359448
7,22-di(pentadecan-8-yl)-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 59660947
15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
CID 159859267

Frequently Asked Questions

What is the IUPAC name of 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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?
The IUPAC name of 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 155632303) is 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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.
What is the SMILES notation for 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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?
The canonical SMILES for 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 is CCCCCC(C)N1C(=O)c2ccc3c4c(-c5cc6c(s5)-c5sc(C)cc5C65OCCO5)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(C(C)CCCCC)C5=O.
What is the InChIKey of 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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?
The InChIKey is LDSHHMBLIMXSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2O6S2/c1-7-9-11-13-26(4)52-47(54)31-18-16-30-40-33(38-24-37-46(61-38)45-36(22-28(6)60-45)51(37)58-19-20-59-51)23-35-42-32(48(55)53(50(35)57)27(5)14-12-10-8-2)17-15-29(44(40)42)39-25(3)21-34(49(52)56)41(31)43(30)39/h15-18,21-24,26-27H,7-14,19-20H2,1-6H3.
What are the key properties of 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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?
7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 has a molecular weight of 849.09 g/mol, XLogP of 12.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-di(heptan-2-yl)-11-methyl-22-(10'-methylspiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl)-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 is sourced from PubChem (CID 155632303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).