8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one

C66H89N3O13S4 — CID 162985335

IUPAC8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one
SMILESCOc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC7(CC(C)CCC7CCC(O)C45)C4CC(CCC64)Oc4cc(c3cc4O)CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C66H89N3O13S4/c1-38-11-13-42-14-18-54(71)63-50-33-83-84-34-53-46-17-16-44(26-51(46)66(42,30-38)19-4-5-20-67-53)82-59-25-40-12-15-43(81-37-70)27-55(72)48(22-39-23-60(78-2)64(76)61(24-39)79-3)58(75)35-85-86-62(47(40)28-57(59)74)29-56(73)45-9-6-8-41-31-69(32-49(41)45)36-80-21-7-10-52(63)68-65(50)77/h6,8-9,23-25,28,31-32,38,42-44,46,48,50-56,58,62-63,67,70-76H,5,7,10-18,20-22,26-27,29-30,33-37H2,1-3H3,(H,68,77)
InChIKeyCRLBBLMDHYWIMB-UHFFFAOYSA-N
MW1260.71 g/mol
LogP9.85
Rot. Bonds6

About 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one

8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one (PubChem CID 162985335) has the molecular formula C66H89N3O13S4 and a molecular weight of 1260.71 g/mol. Its IUPAC name is 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one.

Molecular Properties

Compound Name8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one
PubChem CID162985335
Molecular FormulaC66H89N3O13S4
Molecular Weight1260.71 g/mol
Exact Mass1259.53
IUPAC Name8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one
SMILESCOc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC7(CC(C)CCC7CCC(O)C45)C4CC(CCC64)Oc4cc(c3cc4O)CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C66H89N3O13S4/c1-38-11-13-42-14-18-54(71)63-50-33-83-84-34-53-46-17-16-44(26-51(46)66(42,30-38)19-4-5-20-67-53)82-59-25-40-12-15-43(81-37-70)27-55(72)48(22-39-23-60(78-2)64(76)61(24-39)79-3)58(75)35-85-86-62(47(40)28-57(59)74)29-56(73)45-9-6-8-41-31-69(32-49(41)45)36-80-21-7-10-52(63)68-65(50)77/h6,8-9,23-25,28,31-32,38,42-44,46,48,50-56,58,62-63,67,70-76H,5,7,10-18,20-22,26-27,29-30,33-37H2,1-3H3,(H,68,77)
InChIKeyCRLBBLMDHYWIMB-UHFFFAOYSA-N
XLogP9.85
TPSA233.82 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.71
LogP ≤ 59.85
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 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one with MolForge

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Related Compounds

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
CID 162838047
CID 162838047
11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one
CID 162856205
(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
CID 162824089
CID 163069161
CID 163069161
CID 162867477
CID 162867477
(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
CID 162830470
15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
CID 163065897
2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
CID 162836516
(12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate
CID 162834046
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912793
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305

Frequently Asked Questions

What is the IUPAC name of 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one?
The IUPAC name of 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one (CID 162985335) is 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one.
What is the SMILES notation for 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one?
The canonical SMILES for 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one is COc1cc(CC2C(O)CSSC3CC(O)c4cccc5cn(cc45)COCCCC4NC(=O)C5CSSCC6NCCC#CC7(CC(C)CCC7CCC(O)C45)C4CC(CCC64)Oc4cc(c3cc4O)CCC(OCO)CC2O)cc(OC)c1O.
What is the InChIKey of 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one?
The InChIKey is CRLBBLMDHYWIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H89N3O13S4/c1-38-11-13-42-14-18-54(71)63-50-33-83-84-34-53-46-17-16-44(26-51(46)66(42,30-38)19-4-5-20-67-53)82-59-25-40-12-15-43(81-37-70)27-55(72)48(22-39-23-60(78-2)64(76)61(24-39)79-3)58(75)35-85-86-62(47(40)28-57(59)74)29-56(73)45-9-6-8-41-31-69(32-49(41)45)36-80-21-7-10-52(63)68-65(50)77/h6,8-9,23-25,28,31-32,38,42-44,46,48,50-56,58,62-63,67,70-76H,5,7,10-18,20-22,26-27,29-30,33-37H2,1-3H3,(H,68,77).
What are the key properties of 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one?
8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one has a molecular weight of 1260.71 g/mol, XLogP of 9.85, 6 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16,18,24,43-pentahydroxy-17-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-14-(hydroxymethoxy)-49-methyl-6,34-dioxa-20,21,58,59-tetrathia-32,39,56-triazadecacyclo[39.15.4.22,5.17,11.129,32.03,51.010,22.025,30.038,42.046,51]tetrahexaconta-7,9,11(62),25,27,29(61),30-heptaen-52-yn-40-one is sourced from PubChem (CID 162985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).