3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride

C118H120Cl4N4O17 — CID 11981679

About 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride

3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride (PubChem CID 11981679) has the molecular formula C118H120Cl4N4O17 and a molecular weight of 2008.08 g/mol. Its IUPAC name is 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride.

Molecular Properties

• Compound Name: 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride
• PubChem CID: 11981679
• Molecular Formula: C118H120Cl4N4O17
• Molecular Weight: 2008.08 g/mol
• Exact Mass: 2004.74
• IUPAC Name: 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride
• SMILES: Oc1c2cccc1Cc1cccc3c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cccc1Cc1cccc(c1O)C3)C2.Oc1c2cccc1Cc1cccc3c1OCCOCCOc1ccc(cc1)OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOc1c(cccc1Cc1cccc(c1O)C3)C2.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C62H56N4O4.C56H62O13.4ClH/c67-59-51-7-1-8-52(59)40-56-12-4-14-58-42-54-10-2-9-53(60(54)68)41-57-13-3-11-55(39-51)61(57)69-37-5-27-63-29-19-47(20-30-63)49-23-33-65(34-24-49)43-45-15-17-46(18-16-45)44-66-35-25-50(26-36-66)48-21-31-64(32-22-48)28-6-38-70-62(56)58;57-53-41-5-1-6-42(53)38-46-10-4-12-48-40-44-8-2-7-43(54(44)58)39-47-11-3-9-45(37-41)55(47)68-35-29-62-27-33-66-51-17-13-49(14-18-51)64-31-25-60-23-21-59-22-24-61-26-32-65-50-15-19-52(20-16-50)67-34-28-63-30-36-69-56(46)48;;;;/h1-4,7-26,29-36H,5-6,27-28,37-44H2;1-20,57-58H,21-40H2;4*1H/q+2;;;;;/p-2
• InChIKey: MKFASXRNCHJYRN-UHFFFAOYSA-L
• XLogP: 6.17
• TPSA: 216.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride?

The IUPAC name of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride (CID 11981679) is 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride.

What is the SMILES notation for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride?

The canonical SMILES for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride is Oc1c2cccc1Cc1cccc3c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cccc1Cc1cccc(c1O)C3)C2.Oc1c2cccc1Cc1cccc3c1OCCOCCOc1ccc(cc1)OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOc1c(cccc1Cc1cccc(c1O)C3)C2.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride?

The InChIKey is MKFASXRNCHJYRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C62H56N4O4.C56H62O13.4ClH/c67-59-51-7-1-8-52(59)40-56-12-4-14-58-42-54-10-2-9-53(60(54)68)41-57-13-3-11-55(39-51)61(57)69-37-5-27-63-29-19-47(20-30-63)49-23-33-65(34-24-49)43-45-15-17-46(18-16-45)44-66-35-25-50(26-36-66)48-21-31-64(32-22-48)28-6-38-70-62(56)58;57-53-41-5-1-6-42(53)38-46-10-4-12-48-40-44-8-2-7-43(54(44)58)39-47-11-3-9-45(37-41)55(47)68-35-29-62-27-33-66-51-17-13-49(14-18-51)64-31-25-60-23-21-59-22-24-61-26-32-65-50-15-19-52(20-16-50)67-34-28-63-30-36-69-56(46)48;;;;/h1-4,7-26,29-36H,5-6,27-28,37-44H2;1-20,57-58H,21-40H2;4*1H/q+2;;;;;/p-2.

What are the key properties of 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride?

3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride has a molecular weight of 2008.08 g/mol, XLogP of 6.17, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,32-dioxa-7,14,21,28-tetrazoniaundecacyclo[32.15.7.27,10.211,14.216,19.221,24.225,28.140,44.151,55.02,46.033,38]octahexaconta-1(49),2(46),7,9,11,13,16,18,21(62),22,24(61),25(60),26,28(59),33(38),34,36,40,42,44(58),47,51(57),52,54,63,65,67-heptacosaene-57,58-diol;3,6,9,14,17,20,23,26,31,34,37-undecaoxaoctacyclo[37.15.7.210,13.227,30.145,49.156,60.02,51.038,43]heptahexaconta-1(54),2(51),10,12,27(65),28,30(64),38(43),39,41,45,47,49(63),52,56(62),57,59,66-octadecaene-62,63-diol;tetrachloride is sourced from PubChem (CID 11981679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).