2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone

C40H14N12O8 — CID 137303768

About 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone

2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone (PubChem CID 137303768) has the molecular formula C40H14N12O8 and a molecular weight of 790.63 g/mol. Its IUPAC name is 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone.

Molecular Properties

• Compound Name: 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone
• PubChem CID: 137303768
• Molecular Formula: C40H14N12O8
• Molecular Weight: 790.63 g/mol
• Exact Mass: 790.11
• IUPAC Name: 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone
• SMILES: O=C1NC(=O)c2cc3c(cc21)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C(=O)NC5=O)-c1cc4c(cc1-3)C(=O)NC4=O)c1cc3c(cc21)C(=O)NC3=O
• InChI: InChI=1S/C40H14N12O8/c53-33-17-1-9-10(2-18(17)34(54)49-33)26-41-25(9)45-27-11-3-19-20(36(56)50-35(19)55)4-12(11)29(42-27)47-31-15-7-23-24(40(60)52-39(23)59)8-16(15)32(44-31)48-30-14-6-22-21(37(57)51-38(22)58)5-13(14)28(43-30)46-26/h1-8H,(H,49,53,54)(H,50,55,56)(H,51,57,58)(H,52,59,60)(H2,41,42,43,44,45,46,47,48)
• InChIKey: VKAMWNDTVYAIST-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 293.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone?

The IUPAC name of 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone (CID 137303768) is 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone.

What is the SMILES notation for 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone?

The canonical SMILES for 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone is O=C1NC(=O)c2cc3c(cc21)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C(=O)NC5=O)-c1cc4c(cc1-3)C(=O)NC4=O)c1cc3c(cc21)C(=O)NC3=O.

What is the InChIKey of 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone?

The InChIKey is VKAMWNDTVYAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H14N12O8/c53-33-17-1-9-10(2-18(17)34(54)49-33)26-41-25(9)45-27-11-3-19-20(36(56)50-35(19)55)4-12(11)29(42-27)47-31-15-7-23-24(40(60)52-39(23)59)8-16(15)32(44-31)48-30-14-6-22-21(37(57)51-38(22)58)5-13(14)28(43-30)46-26/h1-8H,(H,49,53,54)(H,50,55,56)(H,51,57,58)(H,52,59,60)(H2,41,42,43,44,45,46,47,48).

What are the key properties of 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone?

2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone has a molecular weight of 790.63 g/mol, XLogP of 2.40, 0 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone is sourced from PubChem (CID 137303768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).