11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one

C68H91N3O13S4 — CID 162836854

IUPAC11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one
SMILESCOc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC78CC(C)CCC7C(CCC87CC(CCC67)Oc6cc(c3cc6O)CCC(OCO)CC2O)CC(O)C45)cc(OC)c1O
InChIInChI=1S/C68H91N3O13S4/c1-39-11-15-51-42-17-19-68-31-45-14-16-52(68)54(69-20-5-4-18-67(51,68)30-39)35-86-85-34-50-64(58(76)25-42)53(70-66(50)79)10-7-21-82-37-71-32-43-8-6-9-46(49(43)33-71)56(74)29-63-47-28-57(75)60(84-45)26-41(47)12-13-44(83-38-72)27-55(73)48(59(77)36-87-88-63)22-40-23-61(80-2)65(78)62(24-40)81-3/h6,8-9,23-24,26,28,32-33,39,42,44-45,48,50-56,58-59,63-64,69,72-78H,5,7,10-17,19-22,25,27,29-31,34-38H2,1-3H3,(H,70,79)
InChIKeyZMXOFWATFJHUQD-UHFFFAOYSA-N
MW1286.75 g/mol
LogP10.24
Rot. Bonds6

About 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one

11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one (PubChem CID 162836854) has the molecular formula C68H91N3O13S4 and a molecular weight of 1286.75 g/mol. Its IUPAC name is 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one.

Molecular Properties

Compound Name11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one
PubChem CID162836854
Molecular FormulaC68H91N3O13S4
Molecular Weight1286.75 g/mol
Exact Mass1285.54
IUPAC Name11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one
SMILESCOc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC78CC(C)CCC7C(CCC87CC(CCC67)Oc6cc(c3cc6O)CCC(OCO)CC2O)CC(O)C45)cc(OC)c1O
InChIInChI=1S/C68H91N3O13S4/c1-39-11-15-51-42-17-19-68-31-45-14-16-52(68)54(69-20-5-4-18-67(51,68)30-39)35-86-85-34-50-64(58(76)25-42)53(70-66(50)79)10-7-21-82-37-71-32-43-8-6-9-46(49(43)33-71)56(74)29-63-47-28-57(75)60(84-45)26-41(47)12-13-44(83-38-72)27-55(73)48(59(77)36-87-88-63)22-40-23-61(80-2)65(78)62(24-40)81-3/h6,8-9,23-24,26,28,32-33,39,42,44-45,48,50-56,58-59,63-64,69,72-78H,5,7,10-17,19-22,25,27,29-31,34-38H2,1-3H3,(H,70,79)
InChIKeyZMXOFWATFJHUQD-UHFFFAOYSA-N
XLogP10.24
TPSA233.82 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.75
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one?
The IUPAC name of 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one (CID 162836854) is 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one.
What is the SMILES notation for 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one?
The canonical SMILES for 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one is COc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC78CC(C)CCC7C(CCC87CC(CCC67)Oc6cc(c3cc6O)CCC(OCO)CC2O)CC(O)C45)cc(OC)c1O.
What is the InChIKey of 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one?
The InChIKey is ZMXOFWATFJHUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H91N3O13S4/c1-39-11-15-51-42-17-19-68-31-45-14-16-52(68)54(69-20-5-4-18-67(51,68)30-39)35-86-85-34-50-64(58(76)25-42)53(70-66(50)79)10-7-21-82-37-71-32-43-8-6-9-46(49(43)33-71)56(74)29-63-47-28-57(75)60(84-45)26-41(47)12-13-44(83-38-72)27-55(73)48(59(77)36-87-88-63)22-40-23-61(80-2)65(78)62(24-40)81-3/h6,8-9,23-24,26,28,32-33,39,42,44-45,48,50-56,58-59,63-64,69,72-78H,5,7,10-17,19-22,25,27,29-31,34-38H2,1-3H3,(H,70,79).
What are the key properties of 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one?
11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one has a molecular weight of 1286.75 g/mol, XLogP of 10.24, 6 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 11,19,21,27,62-pentahydroxy-20-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-17-(hydroxymethoxy)-57-methyl-9,37-dioxa-23,24,46,47-tetrathia-35,42,50-triazaundecacyclo[39.19.3.14,8.110,14.132,35.04,55.05,49.013,25.028,33.044,63.055,60]hexahexaconta-10,12,14(65),28,30,32(64),33-heptaen-53-yn-43-one is sourced from PubChem (CID 162836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).