6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol

C63H60N6O7 — CID 163415586

About 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol

6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol (PubChem CID 163415586) has the molecular formula C63H60N6O7 and a molecular weight of 1013.21 g/mol. Its IUPAC name is 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol.

Molecular Properties

• Compound Name: 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol
• PubChem CID: 163415586
• Molecular Formula: C63H60N6O7
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.45
• IUPAC Name: 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol
• SMILES: COc1ccc2c3c4n(c2c1)Cc1ccc(c(OC)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)Cc1ccc(c(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)Cc1ccc(c(C)c1O)CC4=NCC3
• InChI: InChI=1S/C63H60N6O7/c1-34-7-16-44-47-19-23-65-51-27-37-9-13-41(61(72)62(37)75-5)33-69-55-30-43(74-4)15-18-46(55)49-21-24-66-52(58(49)69)28-38-10-12-40(60(71)63(38)76-6)32-68-54-29-42(73-3)14-17-45(54)48-20-22-64-50(56(48)68)26-36-8-11-39(59(70)35(36)2)31-67(57(47)51)53(44)25-34/h7-18,25,29-30,70-72H,19-24,26-28,31-33H2,1-6H3
• InChIKey: QNJVMMZTFKVIBR-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 149.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol?

The IUPAC name of 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol (CID 163415586) is 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol.

What is the SMILES notation for 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol?

The canonical SMILES for 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol is COc1ccc2c3c4n(c2c1)Cc1ccc(c(OC)c1O)CC1=NCCc2c1n(c1cc(OC)ccc21)Cc1ccc(c(OC)c1O)CC1=NCCc2c1n(c1cc(C)ccc21)Cc1ccc(c(C)c1O)CC4=NCC3.

What is the InChIKey of 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol?

The InChIKey is QNJVMMZTFKVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N6O7/c1-34-7-16-44-47-19-23-65-51-27-37-9-13-41(61(72)62(37)75-5)33-69-55-30-43(74-4)15-18-46(55)49-21-24-66-52(58(49)69)28-38-10-12-40(60(71)63(38)76-6)32-68-54-29-42(73-3)14-17-45(54)48-20-22-64-50(56(48)68)26-36-8-11-39(59(70)35(36)2)31-67(57(47)51)53(44)25-34/h7-18,25,29-30,70-72H,19-24,26-28,31-33H2,1-6H3.

What are the key properties of 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol?

6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol has a molecular weight of 1013.21 g/mol, XLogP of 10.54, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17,24,53-tetramethoxy-35,42-dimethyl-3,13,21,31,39,49-hexazatridecacyclo[50.2.2.216,19.234,37.13,10.121,28.139,46.04,9.022,27.040,45.014,63.032,60.050,57]trihexaconta-1(54),4(9),5,7,10(63),13,16,18,22(27),23,25,28(60),31,34,36,40(45),41,43,46(57),49,52,55,58,61-tetracosaene-18,36,54-triol is sourced from PubChem (CID 163415586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).