(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

C51H59NO8 — CID 163063469

IUPAC(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
SMILESCOc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CC[C@]45C[C@@]6(CCC[C@@H]6C=C4CCCO)[C@@H]4C[C@H]5[C@]32c2cc(O)c(O)cc24)c(CO)cc1O
InChIInChI=1S/C51H59NO8/c1-60-45-23-37(32(27-54)18-43(45)58)36-20-35(55)21-44(59)48-31(12-11-30(36)17-29-7-3-2-4-8-29)26-52-47-13-15-50-28-49(14-5-9-33(49)19-34(50)10-6-16-53)39-25-46(50)51(47,48)40-24-42(57)41(56)22-38(39)40/h2-4,7-8,18-19,22-24,30-31,33,36,39,44,46-48,52-54,56-59H,5-6,9-10,13-17,20-21,25-28H2,1H3/t30-,31+,33+,36+,39+,44-,46+,47+,48-,49+,50-,51-/m0/s1
InChIKeyLPUBIVHIBAEFHU-LPOAZTHDSA-N
MW814.03 g/mol
LogP6.90
Rot. Bonds8

About (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

(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 (PubChem CID 163063469) has the molecular formula C51H59NO8 and a molecular weight of 814.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163063469
Molecular FormulaC51H59NO8
Molecular Weight814.03 g/mol
Exact Mass813.42
IUPAC Name(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
SMILESCOc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CC[C@]45C[C@@]6(CCC[C@@H]6C=C4CCCO)[C@@H]4C[C@H]5[C@]32c2cc(O)c(O)cc24)c(CO)cc1O
InChIInChI=1S/C51H59NO8/c1-60-45-23-37(32(27-54)18-43(45)58)36-20-35(55)21-44(59)48-31(12-11-30(36)17-29-7-3-2-4-8-29)26-52-47-13-15-50-28-49(14-5-9-33(49)19-34(50)10-6-16-53)39-25-46(50)51(47,48)40-24-42(57)41(56)22-38(39)40/h2-4,7-8,18-19,22-24,30-31,33,36,39,44,46-48,52-54,56-59H,5-6,9-10,13-17,20-21,25-28H2,1H3/t30-,31+,33+,36+,39+,44-,46+,47+,48-,49+,50-,51-/m0/s1
InChIKeyLPUBIVHIBAEFHU-LPOAZTHDSA-N
XLogP6.90
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 56.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 (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 with MolForge

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Related Compounds

(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
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
(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
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
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
(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
CID 162835705
CID 162835705
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603
5-[(1R,2S)-2-hydroxycyclopentyl]-4-(3-hydroxypropyl)-2-methoxyphenol
CID 10400715

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@@H]2CC[C@]45C[C@@]6(CCC[C@@H]6C=C4CCCO)[C@@H]4C[C@H]5[C@]32c2cc(O)c(O)cc24)c(CO)cc1O.
What is the InChIKey of (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?
The InChIKey is LPUBIVHIBAEFHU-LPOAZTHDSA-N. The full InChI is InChI=1S/C51H59NO8/c1-60-45-23-37(32(27-54)18-43(45)58)36-20-35(55)21-44(59)48-31(12-11-30(36)17-29-7-3-2-4-8-29)26-52-47-13-15-50-28-49(14-5-9-33(49)19-34(50)10-6-16-53)39-25-46(50)51(47,48)40-24-42(57)41(56)22-38(39)40/h2-4,7-8,18-19,22-24,30-31,33,36,39,44,46-48,52-54,56-59H,5-6,9-10,13-17,20-21,25-28H2,1H3/t30-,31+,33+,36+,39+,44-,46+,47+,48-,49+,50-,51-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 814.03 g/mol, XLogP of 6.90, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163063469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).