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

C46H54N2O10 — CID 101199312

About 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

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 (PubChem CID 101199312) has the molecular formula C46H54N2O10 and a molecular weight of 794.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101199312
• Molecular Formula: C46H54N2O10
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.38
• IUPAC Name: 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
• SMILES: CC(C)(C)Oc1cc2c3c(cc(OC(C)(C)C)c4c5c(OC(C)(C)C)cc6c7c(cc(OC(C)(C)C)c(c1c34)c75)C(=O)N(CCCO)C6=O)C(=O)N(CCCO)C2=O
• InChI: InChI=1S/C46H54N2O10/c1-43(2,3)55-27-19-23-31-24(40(52)47(39(23)51)15-13-17-49)21-29(57-45(7,8)9)35-36-30(58-46(10,11)12)22-26-32-25(41(53)48(42(26)54)16-14-18-50)20-28(56-44(4,5)6)34(38(32)36)33(27)37(31)35/h19-22,49-50H,13-18H2,1-12H3
• InChIKey: CDBFPEMROATNIC-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)Oc1cc2c3c(cc(OC(C)(C)C)c4c5c(OC(C)(C)C)cc6c7c(cc(OC(C)(C)C)c(c1c34)c75)C(=O)N(CCCO)C6=O)C(=O)N(CCCO)C2=O.

What is the InChIKey of 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?

The InChIKey is CDBFPEMROATNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O10/c1-43(2,3)55-27-19-23-31-24(40(52)47(39(23)51)15-13-17-49)21-29(57-45(7,8)9)35-36-30(58-46(10,11)12)22-26-32-25(41(53)48(42(26)54)16-14-18-50)20-28(56-44(4,5)6)34(38(32)36)33(27)37(31)35/h19-22,49-50H,13-18H2,1-12H3.

What are the key properties of 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?

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 has a molecular weight of 794.94 g/mol, XLogP of 8.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101199312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).