6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione

C120H84N12O18 — CID 158031371

About 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione

6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione (PubChem CID 158031371) has the molecular formula C120H84N12O18 and a molecular weight of 1982.06 g/mol. Its IUPAC name is 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione.

Molecular Properties

• Compound Name: 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione
• PubChem CID: 158031371
• Molecular Formula: C120H84N12O18
• Molecular Weight: 1982.06 g/mol
• Exact Mass: 1980.60
• IUPAC Name: 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione
• SMILES: COc1ccc2[nH]c3c4c(=O)c5cc(CO)ccc5[nH]c4c4c(=O)c5cc(OC)ccc5[nH]c4c3c(=O)c2c1.COc1ccc2c(=O)c3c4[nH]c5cc(CO)ccc5c(=O)c4c4[nH]c5cc(OC)ccc5c(=O)c4c3[nH]c2c1.Cc1ccc2[nH]c3c4c(=O)c5cc(C)ccc5[nH]c4c4c(=O)c5cc(C)ccc5[nH]c4c3c(=O)c2c1.Cc1ccc2c(=O)c3c4[nH]c5cc(C)ccc5c(=O)c4c4[nH]c5cc(C)ccc5c(=O)c4c3[nH]c2c1
• InChI: InChI=1S/2C30H21N3O6.2C30H21N3O3/c1-38-14-4-7-20-17(10-14)30(37)24-26(32-20)22-25(31-19-6-3-13(12-34)9-16(19)28(22)35)23-27(24)33-21-8-5-15(39-2)11-18(21)29(23)36;1-38-14-4-7-17-20(10-14)33-27-23(29(17)36)25-22(28(35)16-6-3-13(12-34)9-19(16)31-25)26-24(27)30(37)18-8-5-15(39-2)11-21(18)32-26;1-13-4-7-19-16(10-13)28(34)22-25(31-19)23-27(33-21-9-6-15(3)12-18(21)29(23)35)24-26(22)32-20-8-5-14(2)11-17(20)30(24)36;1-13-4-7-16-19(10-13)31-25-22(28(16)34)26-24(30(36)18-9-6-15(3)12-21(18)32-26)27-23(25)29(35)17-8-5-14(2)11-20(17)33-27/h2*3-11,34H,12H2,1-2H3,(H,31,35)(H,32,37)(H,33,36);2*4-12H,1-3H3,(H,31,34)(H,32,36)(H,33,35)
• InChIKey: FHFGDPGLSRBECR-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 471.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.06
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione?

The IUPAC name of 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione (CID 158031371) is 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione.

What is the SMILES notation for 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione?

The canonical SMILES for 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione is COc1ccc2[nH]c3c4c(=O)c5cc(CO)ccc5[nH]c4c4c(=O)c5cc(OC)ccc5[nH]c4c3c(=O)c2c1.COc1ccc2c(=O)c3c4[nH]c5cc(CO)ccc5c(=O)c4c4[nH]c5cc(OC)ccc5c(=O)c4c3[nH]c2c1.Cc1ccc2[nH]c3c4c(=O)c5cc(C)ccc5[nH]c4c4c(=O)c5cc(C)ccc5[nH]c4c3c(=O)c2c1.Cc1ccc2c(=O)c3c4[nH]c5cc(C)ccc5c(=O)c4c4[nH]c5cc(C)ccc5c(=O)c4c3[nH]c2c1.

What is the InChIKey of 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione?

The InChIKey is FHFGDPGLSRBECR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H21N3O6.2C30H21N3O3/c1-38-14-4-7-20-17(10-14)30(37)24-26(32-20)22-25(31-19-6-3-13(12-34)9-16(19)28(22)35)23-27(24)33-21-8-5-15(39-2)11-18(21)29(23)36;1-38-14-4-7-17-20(10-14)33-27-23(29(17)36)25-22(28(35)16-6-3-13(12-34)9-19(16)31-25)26-24(27)30(37)18-8-5-15(39-2)11-21(18)32-26;1-13-4-7-19-16(10-13)28(34)22-25(31-19)23-27(33-21-9-6-15(3)12-18(21)29(23)35)24-26(22)32-20-8-5-14(2)11-17(20)30(24)36;1-13-4-7-16-19(10-13)31-25-22(28(16)34)26-24(30(36)18-9-6-15(3)12-21(18)32-26)27-23(25)29(35)17-8-5-14(2)11-20(17)33-27/h2*3-11,34H,12H2,1-2H3,(H,31,35)(H,32,37)(H,33,36);2*4-12H,1-3H3,(H,31,34)(H,32,36)(H,33,35).

What are the key properties of 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione?

6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione has a molecular weight of 1982.06 g/mol, XLogP of 19.55, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(hydroxymethyl)-16,26-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;7-(hydroxymethyl)-17,27-dimethoxy-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-10,20,30-trione;6,16,26-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione;7,17,27-trimethyl-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24(29),25,27-dodecaene-10,20,30-trione is sourced from PubChem (CID 158031371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).