20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione

C36H12N4O2S3 — CID 20762348

IUPAC20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione
SMILESO=c1c2cc3sc4cc5c6c(cc7ssc8cc(c2c2c8c7c6c4c32)c2nc3ccccc3n12)c(=O)n1c2ccccc2nc51
InChIInChI=1S/C36H12N4O2S3/c41-35-15-11-22-28-27-21(43-22)9-13-25-16(36(42)39-19-7-3-1-5-17(19)37-33(13)39)12-24-30(31(25)27)29-23(44-45-24)10-14(26(15)32(28)29)34-38-18-6-2-4-8-20(18)40(34)35/h1-12H
InChIKeyMCVMVTIPLNJJCQ-UHFFFAOYSA-N
MW628.72 g/mol
LogP9.17
Rot. Bonds

About 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione

20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione (PubChem CID 20762348) has the molecular formula C36H12N4O2S3 and a molecular weight of 628.72 g/mol. Its IUPAC name is 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione.

Molecular Properties

Compound Name20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione
PubChem CID20762348
Molecular FormulaC36H12N4O2S3
Molecular Weight628.72 g/mol
Exact Mass628.01
IUPAC Name20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione
SMILESO=c1c2cc3sc4cc5c6c(cc7ssc8cc(c2c2c8c7c6c4c32)c2nc3ccccc3n12)c(=O)n1c2ccccc2nc51
InChIInChI=1S/C36H12N4O2S3/c41-35-15-11-22-28-27-21(43-22)9-13-25-16(36(42)39-19-7-3-1-5-17(19)37-33(13)39)12-24-30(31(25)27)29-23(44-45-24)10-14(26(15)32(28)29)34-38-18-6-2-4-8-20(18)40(34)35/h1-12H
InChIKeyMCVMVTIPLNJJCQ-UHFFFAOYSA-N
XLogP9.17
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione?
The IUPAC name of 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione (CID 20762348) is 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione.
What is the SMILES notation for 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione?
The canonical SMILES for 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione is O=c1c2cc3sc4cc5c6c(cc7ssc8cc(c2c2c8c7c6c4c32)c2nc3ccccc3n12)c(=O)n1c2ccccc2nc51.
What is the InChIKey of 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione?
The InChIKey is MCVMVTIPLNJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12N4O2S3/c41-35-15-11-22-28-27-21(43-22)9-13-25-16(36(42)39-19-7-3-1-5-17(19)37-33(13)39)12-24-30(31(25)27)29-23(44-45-24)10-14(26(15)32(28)29)34-38-18-6-2-4-8-20(18)40(34)35/h1-12H.
What are the key properties of 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione?
20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione has a molecular weight of 628.72 g/mol, XLogP of 9.17, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20,37,38-trithia-8,15,25,32-tetrazatridecacyclo[21.18.1.16,39.02,21.03,19.04,40.05,17.07,15.09,14.024,32.026,31.034,42.036,41]tritetraconta-1(42),2(21),3(19),4,6(43),7,9,11,13,17,22,24,26,28,30,34,36(41),39-octadecaene-16,33-dione is sourced from PubChem (CID 20762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).