10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione

C86H112O2S4 — CID 134946050

IUPAC10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)sc3c3cc4cc5c(cc4cc3c2s1)C(=O)c1cc2cc3c(cc2cc1C5=O)c1sc(CCCCCCCCCCCC)cc1c1cc(CCCCCCCCCCCC)sc13
InChIInChI=1S/C86H112O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-65-57-77-78-58-66(46-42-38-34-30-26-22-18-14-10-6-2)90-84(78)74-54-62-50-70-69(49-61(62)53-73(74)83(77)89-65)81(87)71-51-63-55-75-76(56-64(63)52-72(71)82(70)88)86-80(60-68(92-86)48-44-40-36-32-28-24-20-16-12-8-4)79-59-67(91-85(75)79)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3
InChIKeyKLTFOCBMHSUFKQ-UHFFFAOYSA-N
MW1306.11 g/mol
LogP29.79
Rot. Bonds44

About 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione

10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione (PubChem CID 134946050) has the molecular formula C86H112O2S4 and a molecular weight of 1306.11 g/mol. Its IUPAC name is 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione.

Molecular Properties

Compound Name10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione
PubChem CID134946050
Molecular FormulaC86H112O2S4
Molecular Weight1306.11 g/mol
Exact Mass1304.75
IUPAC Name10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)sc3c3cc4cc5c(cc4cc3c2s1)C(=O)c1cc2cc3c(cc2cc1C5=O)c1sc(CCCCCCCCCCCC)cc1c1cc(CCCCCCCCCCCC)sc13
InChIInChI=1S/C86H112O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-65-57-77-78-58-66(46-42-38-34-30-26-22-18-14-10-6-2)90-84(78)74-54-62-50-70-69(49-61(62)53-73(74)83(77)89-65)81(87)71-51-63-55-75-76(56-64(63)52-72(71)82(70)88)86-80(60-68(92-86)48-44-40-36-32-28-24-20-16-12-8-4)79-59-67(91-85(75)79)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3
InChIKeyKLTFOCBMHSUFKQ-UHFFFAOYSA-N
XLogP29.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.11
LogP ≤ 529.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione?
The IUPAC name of 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione (CID 134946050) is 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione.
What is the SMILES notation for 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione?
The canonical SMILES for 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione is CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)sc3c3cc4cc5c(cc4cc3c2s1)C(=O)c1cc2cc3c(cc2cc1C5=O)c1sc(CCCCCCCCCCCC)cc1c1cc(CCCCCCCCCCCC)sc13.
What is the InChIKey of 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione?
The InChIKey is KLTFOCBMHSUFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H112O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-65-57-77-78-58-66(46-42-38-34-30-26-22-18-14-10-6-2)90-84(78)74-54-62-50-70-69(49-61(62)53-73(74)83(77)89-65)81(87)71-51-63-55-75-76(56-64(63)52-72(71)82(70)88)86-80(60-68(92-86)48-44-40-36-32-28-24-20-16-12-8-4)79-59-67(91-85(75)79)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3.
What are the key properties of 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione?
10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione has a molecular weight of 1306.11 g/mol, XLogP of 29.79, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,31,36-tetradodecyl-9,16,30,37-tetrathiaundecacyclo[22.18.0.03,22.05,20.07,18.08,12.013,17.026,41.028,39.029,33.034,38]dotetraconta-1(42),3,5,7(18),8(12),10,13(17),14,19,21,24,26,28(39),29(33),31,34(38),35,40-octadecaene-2,23-dione is sourced from PubChem (CID 134946050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).