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

C51H60N2O8 — CID 163081109

IUPAC20-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
SMILESCNCC1CC2CCC34NCC5C#CC(Cc6ccccc6)C(c6cc(OC)c(O)cc6CO)CC(=O)CC6(O)C(CCCO)C3C=CC23CC1c1cc(O)c(O)cc1C34C56
InChIInChI=1S/C51H60N2O8/c1-52-26-32-18-34-12-15-50-41-13-14-48(34)25-39(32)38-21-43(57)44(58)23-42(38)51(48,50)47-31(27-53-50)11-10-30(17-29-7-4-3-5-8-29)36(37-22-46(61-2)45(59)19-33(37)28-55)20-35(56)24-49(47,60)40(41)9-6-16-54/h3-5,7-8,13-14,19,21-23,30-32,34,36,39-41,47,52-55,57-60H,6,9,12,15-18,20,24-28H2,1-2H3
InChIKeyJVCMSUUHELDVFQ-UHFFFAOYSA-N
MW829.05 g/mol
LogP5.57
Rot. Bonds10

About 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

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 (PubChem CID 163081109) has the molecular formula C51H60N2O8 and a molecular weight of 829.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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
PubChem CID163081109
Molecular FormulaC51H60N2O8
Molecular Weight829.05 g/mol
Exact Mass828.43
IUPAC Name20-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
SMILESCNCC1CC2CCC34NCC5C#CC(Cc6ccccc6)C(c6cc(OC)c(O)cc6CO)CC(=O)CC6(O)C(CCCO)C3C=CC23CC1c1cc(O)c(O)cc1C34C56
InChIInChI=1S/C51H60N2O8/c1-52-26-32-18-34-12-15-50-41-13-14-48(34)25-39(32)38-21-43(57)44(58)23-42(38)51(48,50)47-31(27-53-50)11-10-30(17-29-7-4-3-5-8-29)36(37-22-46(61-2)45(59)19-33(37)28-55)20-35(56)24-49(47,60)40(41)9-6-16-54/h3-5,7-8,13-14,19,21-23,30-32,34,36,39-41,47,52-55,57-60H,6,9,12,15-18,20,24-28H2,1-2H3
InChIKeyJVCMSUUHELDVFQ-UHFFFAOYSA-N
XLogP5.57
TPSA171.74 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 55.57
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 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 with MolForge

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Related Compounds

(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
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
(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
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
(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
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
CID 162826920
CID 162826920
CID 162835705
CID 162835705
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC1CC2CCC34NCC5C#CC(Cc6ccccc6)C(c6cc(OC)c(O)cc6CO)CC(=O)CC6(O)C(CCCO)C3C=CC23CC1c1cc(O)c(O)cc1C34C56.
What is the InChIKey of 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?
The InChIKey is JVCMSUUHELDVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N2O8/c1-52-26-32-18-34-12-15-50-41-13-14-48(34)25-39(32)38-21-43(57)44(58)23-42(38)51(48,50)47-31(27-53-50)11-10-30(17-29-7-4-3-5-8-29)36(37-22-46(61-2)45(59)19-33(37)28-55)20-35(56)24-49(47,60)40(41)9-6-16-54/h3-5,7-8,13-14,19,21-23,30-32,34,36,39-41,47,52-55,57-60H,6,9,12,15-18,20,24-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 829.05 g/mol, XLogP of 5.57, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163081109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).