10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene
C160H85N5O5S5 — CID 157081536
Data last refreshed: (MolForge compound catalog, from PubChem)
About 10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene
10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene (PubChem CID 157081536) has the molecular formula C160H85N5O5S5 and a molecular weight of 2317.80 g/mol. Its IUPAC name is 10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene.
Molecular Properties
| Compound Name | 10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene |
|---|---|
| PubChem CID | 157081536 |
| Molecular Formula | C160H85N5O5S5 |
| Molecular Weight | 2317.80 g/mol |
| Exact Mass | 2315.52 |
| IUPAC Name | 10-oxa-27-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;10-oxa-33-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene;19-oxa-28-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),29,31,33-hexadecaene;19-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene;20-oxa-34-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27(35),28,30,32-hexadecaene |
| SMILES | c1ccc2c(c1)cn1c3c(ccc4oc5ccccc5c43)c3ccc4c5ccccc5sc4c3c21.c1ccc2c(c1)cn1c3c(ccc4oc5ccccc5c43)c3ccc4sc5ccccc5c4c3c21.c1ccc2c(c1)cn1c3cc4c(cc3c3ccc5c6ccccc6sc5c3c21)oc1ccccc14.c1ccc2c(c1)cn1c3ccc4oc5ccccc5c4c3c3cc4c(cc3c21)sc1ccccc14.c1ccc2c(c1)cn1c3ccc4oc5ccccc5c4c3c3cc4sc5ccccc5c4cc3c21 |
| InChI | InChI=1S/5C32H17NOS/c1-2-8-19-18(7-1)17-33-25-13-14-27-31(21-10-3-5-11-26(21)34-27)30(25)23-16-29-22(15-24(23)32(19)33)20-9-4-6-12-28(20)35-29;1-2-8-19-18(7-1)17-33-25-13-14-27-31(21-10-3-5-11-26(21)34-27)30(25)23-15-22-20-9-4-6-12-28(20)35-29(22)16-24(23)32(19)33;1-2-8-19-18(7-1)17-33-30(19)29-21(13-14-23-20-9-4-6-12-27(20)35-32(23)29)22-15-16-26-28(31(22)33)24-10-3-5-11-25(24)34-26;1-2-8-19-18(7-1)17-33-31(19)30-20(14-16-27-29(30)23-10-4-6-12-26(23)35-27)21-13-15-25-28(32(21)33)22-9-3-5-11-24(22)34-25;1-2-8-19-18(7-1)17-33-26-15-25-20-9-3-5-11-27(20)34-28(25)16-24(26)22-13-14-23-21-10-4-6-12-29(21)35-32(23)30(22)31(19)33/h5*1-17H |
| InChIKey | ADPIXWIIANLQLN-UHFFFAOYSA-N |
| XLogP | 48.33 |
| TPSA | 87.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | |
| Heavy Atoms | 175 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2317.80 |
| LogP ≤ 5 | 48.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 157081536 — identifiers, structure, computed properties (public domain)
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