(7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene

C48H26N8O4 — CID 135440489

About (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene

(7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene (PubChem CID 135440489) has the molecular formula C48H26N8O4 and a molecular weight of 778.79 g/mol. Its IUPAC name is (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene.

Molecular Properties

• Compound Name: (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene
• PubChem CID: 135440489
• Molecular Formula: C48H26N8O4
• Molecular Weight: 778.79 g/mol
• Exact Mass: 778.21
• IUPAC Name: (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene
• SMILES: C1=C[C@H]2O[C@@H]1c1cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)[C@H]1C=C[C@@H]5O1)-c1cc4c(cc1-3)[C@H]1C=C[C@@H]4O1)c1cc3c(cc21)[C@H]1C=C[C@@H]3O1
• InChI: InChI=1S/C48H26N8O4/c1-2-34-18-10-26-25(9-17(18)33(1)57-34)41-49-42(26)54-44-29-13-21-22(38-6-5-37(21)59-38)14-30(29)46(51-44)56-48-32-16-24-23(39-7-8-40(24)60-39)15-31(32)47(52-48)55-45-28-12-20-19(35-3-4-36(20)58-35)11-27(28)43(50-45)53-41/h1-16,33-40H,(H2,49,50,51,52,53,54,55,56)/t33-,34+,35+,36-,37-,38+,39+,40-
• InChIKey: PATKQLICLPVZNU-FDXPGHLISA-N
• XLogP: 9.60
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.79
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene?

The IUPAC name of (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene (CID 135440489) is (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene.

What is the SMILES notation for (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene?

The canonical SMILES for (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene is C1=C[C@H]2O[C@@H]1c1cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)[C@H]1C=C[C@@H]5O1)-c1cc4c(cc1-3)[C@H]1C=C[C@@H]4O1)c1cc3c(cc21)[C@H]1C=C[C@@H]3O1.

What is the InChIKey of (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene?

The InChIKey is PATKQLICLPVZNU-FDXPGHLISA-N. The full InChI is InChI=1S/C48H26N8O4/c1-2-34-18-10-26-25(9-17(18)33(1)57-34)41-49-42(26)54-44-29-13-21-22(38-6-5-37(21)59-38)14-30(29)46(51-44)56-48-32-16-24-23(39-7-8-40(24)60-39)15-31(32)47(52-48)55-45-28-12-20-19(35-3-4-36(20)58-35)11-27(28)43(50-45)53-41/h1-16,33-40H,(H2,49,50,51,52,53,54,55,56)/t33-,34+,35+,36-,37-,38+,39+,40-.

What are the key properties of (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene?

(7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene has a molecular weight of 778.79 g/mol, XLogP of 9.60, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S,20R,23S,33R,36S,46R,49S)-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,8,11,13,15,17,19(24),21,25,27(57),28,30,32(37),34,38,40,42(53),43,45(50),47,51-tricosaene is sourced from PubChem (CID 135440489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).