(1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone

C57H36N6O6 — CID 102523529

About (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone

(1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone (PubChem CID 102523529) has the molecular formula C57H36N6O6 and a molecular weight of 900.95 g/mol. Its IUPAC name is (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone.

Molecular Properties

• Compound Name: (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone
• PubChem CID: 102523529
• Molecular Formula: C57H36N6O6
• Molecular Weight: 900.95 g/mol
• Exact Mass: 900.27
• IUPAC Name: (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone
• SMILES: O=C1c2cc3c(cc2C(=O)N1Cc1ccccn1)[C@@H]1C[C@H]3c2c1c1c(c3c2[C@H]2C[C@@H]3c3cc4c(cc32)C(=O)N(Cc2ccccn2)C4=O)[C@H]2C[C@@H]1c1cc3c(cc12)C(=O)N(Cc1ccccn1)C3=O
• InChI: InChI=1S/C57H36N6O6/c64-52-40-13-28-29(14-41(40)53(65)61(52)22-25-7-1-4-10-58-25)35-19-34(28)46-47(35)49-37-21-39(33-18-45-43(16-31(33)37)55(67)63(57(45)69)24-27-9-3-6-12-60-27)51(49)50-38-20-36(48(46)50)30-15-42-44(17-32(30)38)56(68)62(54(42)66)23-26-8-2-5-11-59-26/h1-18,34-39H,19-24H2/t34-,35+,36+,37-,38-,39+
• InChIKey: VOBAXCYZIQXBLB-RUBPDXDRSA-N
• XLogP: 8.20
• TPSA: 150.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.95
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?

The IUPAC name of (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone (CID 102523529) is (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone.

What is the SMILES notation for (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?

The canonical SMILES for (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone is O=C1c2cc3c(cc2C(=O)N1Cc1ccccn1)[C@@H]1C[C@H]3c2c1c1c(c3c2[C@H]2C[C@@H]3c3cc4c(cc32)C(=O)N(Cc2ccccn2)C4=O)[C@H]2C[C@@H]1c1cc3c(cc12)C(=O)N(Cc1ccccn1)C3=O.

What is the InChIKey of (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?

The InChIKey is VOBAXCYZIQXBLB-RUBPDXDRSA-N. The full InChI is InChI=1S/C57H36N6O6/c64-52-40-13-28-29(14-41(40)53(65)61(52)22-25-7-1-4-10-58-25)35-19-34(28)46-47(35)49-37-21-39(33-18-45-43(16-31(33)37)55(67)63(57(45)69)24-27-9-3-6-12-60-27)51(49)50-38-20-36(48(46)50)30-15-42-44(17-32(30)38)56(68)62(54(42)66)23-26-8-2-5-11-59-26/h1-18,34-39H,19-24H2/t34-,35+,36+,37-,38-,39+.

What are the key properties of (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?

(1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone has a molecular weight of 900.95 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,17R,27S,30R)-9,22,35-tris(pyridin-2-ylmethyl)-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone is sourced from PubChem (CID 102523529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).