34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one

C74H73NO9 — CID 162825076

IUPAC34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one
SMILESCOc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)Cc2cc(c5c4c2)CCC6O)c(CO)cc1O
InChIInChI=1S/C74H73NO9/c1-84-63-32-50(44(36-76)27-61(63)80)49-29-62(81)67-47-15-18-69-16-6-10-57-48(13-11-40(49)21-38-7-3-2-4-8-38)68-73(67,83)20-19-71(75-57)35-46-26-42-25-43(23-39-22-41(12-14-65(69)82)66(69)52(47)24-39)58(77)30-51(42)55-28-45-9-5-17-70(45)37-72(46,55)64-34-54(70)53-31-59(78)60(79)33-56(53)74(64,68)71/h2-4,7-8,15,18,22,24-28,31-33,40,45-49,51,54,57-58,64-65,67-68,75-80,82-83H,5,9-10,12,14,17,19-21,23,29-30,34-37H2,1H3
InChIKeyVFNROYWXIDXVNJ-UHFFFAOYSA-N
MW1120.40 g/mol
LogP9.59
Rot. Bonds5

About 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one

34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one (PubChem CID 162825076) has the molecular formula C74H73NO9 and a molecular weight of 1120.40 g/mol. Its IUPAC name is 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one.

Molecular Properties

Compound Name34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one
PubChem CID162825076
Molecular FormulaC74H73NO9
Molecular Weight1120.40 g/mol
Exact Mass1119.53
IUPAC Name34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one
SMILESCOc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)Cc2cc(c5c4c2)CCC6O)c(CO)cc1O
InChIInChI=1S/C74H73NO9/c1-84-63-32-50(44(36-76)27-61(63)80)49-29-62(81)67-47-15-18-69-16-6-10-57-48(13-11-40(49)21-38-7-3-2-4-8-38)68-73(67,83)20-19-71(75-57)35-46-26-42-25-43(23-39-22-41(12-14-65(69)82)66(69)52(47)24-39)58(77)30-51(42)55-28-45-9-5-17-70(45)37-72(46,55)64-34-54(70)53-31-59(78)60(79)33-56(53)74(64,68)71/h2-4,7-8,15,18,22,24-28,31-33,40,45-49,51,54,57-58,64-65,67-68,75-80,82-83H,5,9-10,12,14,17,19-21,23,29-30,34-37H2,1H3
InChIKeyVFNROYWXIDXVNJ-UHFFFAOYSA-N
XLogP9.59
TPSA179.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.40
LogP ≤ 59.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one with MolForge

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Related Compounds

CID 162826920
CID 162826920
CID 162835705
CID 162835705
40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076932
(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076933
(1R,4R,7R,10S,11R,15S,16R,17R,24S,25R,29R,32R)-10-benzyl-15,20,21-trihydroxy-11-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-31-(3-hydroxypropyl)-5-azaoctacyclo[22.7.2.11,25.04,17.07,16.017,32.018,23.025,29]tetratriaconta-18,20,22,30-tetraen-8-yn-13-one
CID 163063469
(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
CID 162828504
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162864138
20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-26-(3-hydroxypropyl)-9-(methylaminomethyl)-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
CID 163081109
(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162831607
(1R,10S,14S,17R,20S,21R,25S,26R)-20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-15-azapentacyclo[12.12.0.01,10.02,7.017,26]hexacosa-2,4,6-trien-18-yn-23-one
CID 163101696
(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one
CID 162836970
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603

Frequently Asked Questions

What is the IUPAC name of 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one?
The IUPAC name of 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one (CID 162825076) is 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one.
What is the SMILES notation for 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one?
The canonical SMILES for 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one is COc1cc(C2CC(=O)C3C4C=CC56C#CCC7NC89CCC3(O)C(C7C#CC2Cc2ccccc2)C82c3cc(O)c(O)cc3C3CC2C27CC38CCCC8C=C2C2CC(O)C(=CC2=CC7C9)Cc2cc(c5c4c2)CCC6O)c(CO)cc1O.
What is the InChIKey of 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one?
The InChIKey is VFNROYWXIDXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H73NO9/c1-84-63-32-50(44(36-76)27-61(63)80)49-29-62(81)67-47-15-18-69-16-6-10-57-48(13-11-40(49)21-38-7-3-2-4-8-38)68-73(67,83)20-19-71(75-57)35-46-26-42-25-43(23-39-22-41(12-14-65(69)82)66(69)52(47)24-39)58(77)30-51(42)55-28-45-9-5-17-70(45)37-72(46,55)64-34-54(70)53-31-59(78)60(79)33-56(53)74(64,68)71/h2-4,7-8,15,18,22,24-28,31-33,40,45-49,51,54,57-58,64-65,67-68,75-80,82-83H,5,9-10,12,14,17,19-21,23,29-30,34-37H2,1H3.
What are the key properties of 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one?
34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one has a molecular weight of 1120.40 g/mol, XLogP of 9.59, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one is sourced from PubChem (CID 162825076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).