14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione

C36H14N4O9S2 — CID 21023070

About 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione

14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione (PubChem CID 21023070) has the molecular formula C36H14N4O9S2 and a molecular weight of 710.66 g/mol. Its IUPAC name is 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione.

Molecular Properties

• Compound Name: 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione
• PubChem CID: 21023070
• Molecular Formula: C36H14N4O9S2
• Molecular Weight: 710.66 g/mol
• Exact Mass: 710.02
• IUPAC Name: 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione
• SMILES: O=c1c2ccc3c4ccc5c6c(cc7oc8cc(c2c3c8c7c46)c2nc3cc(SOOO)ccc3n12)c(=O)n1c2cc(SOOO)ccc2nc51
• InChI: InChI=1S/C36H14N4O9S2/c41-35-18-6-4-16-15-3-5-17-27-20(36(42)40-24-10-14(51-49-47-44)1-7-21(24)37-33(17)40)12-26-32(29(15)27)31-25(45-26)11-19(28(18)30(16)31)34-38-22-9-13(50-48-46-43)2-8-23(22)39(34)35/h1-12,43-44H
• InChIKey: LCGONZOOSGGTQB-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.66
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione?

The IUPAC name of 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione (CID 21023070) is 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione.

What is the SMILES notation for 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione?

The canonical SMILES for 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione is O=c1c2ccc3c4ccc5c6c(cc7oc8cc(c2c3c8c7c46)c2nc3cc(SOOO)ccc3n12)c(=O)n1c2cc(SOOO)ccc2nc51.

What is the InChIKey of 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione?

The InChIKey is LCGONZOOSGGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N4O9S2/c41-35-18-6-4-16-15-3-5-17-27-20(36(42)40-24-10-14(51-49-47-44)1-7-21(24)37-33(17)40)12-26-32(29(15)27)31-25(45-26)11-19(28(18)30(16)31)34-38-22-9-13(50-48-46-43)2-8-23(22)39(34)35/h1-12,43-44H.

What are the key properties of 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione?

14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione has a molecular weight of 710.66 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14,30-bis(trioxidanylsulfanyl)-22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.09,17.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),9,11(16),12,14,19,24,26,28(33),29,31,36(40),37-octadecaene-18,35-dione is sourced from PubChem (CID 21023070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).