(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

C39H43NO6 — CID 163101696

IUPAC(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
SMILESCOc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@H]2CCC[C@H]4CCc5cc(O)c(O)cc5[C@@]432)ccc1O
InChIInChI=1S/C39H43NO6/c1-46-36-18-25(13-15-32(36)42)30-19-29(41)20-35(45)38-27(11-10-24(30)16-23-6-3-2-4-7-23)22-40-37-9-5-8-28-14-12-26-17-33(43)34(44)21-31(26)39(28,37)38/h2-4,6-7,13,15,17-18,21,24,27-28,30,35,37-38,40,42-45H,5,8-9,12,14,16,19-20,22H2,1H3/t24-,27+,28-,30+,35-,37-,38-,39+/m0/s1
InChIKeyOUMYAAJBSZCSMI-KJGPOSFGSA-N
MW621.77 g/mol
LogP5.37
Rot. Bonds4

About (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

(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 (PubChem CID 163101696) has the molecular formula C39H43NO6 and a molecular weight of 621.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163101696
Molecular FormulaC39H43NO6
Molecular Weight621.77 g/mol
Exact Mass621.31
IUPAC Name(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
SMILESCOc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@H]2CCC[C@H]4CCc5cc(O)c(O)cc5[C@@]432)ccc1O
InChIInChI=1S/C39H43NO6/c1-46-36-18-25(13-15-32(36)42)30-19-29(41)20-35(45)38-27(11-10-24(30)16-23-6-3-2-4-7-23)22-40-37-9-5-8-28-14-12-26-17-33(43)34(44)21-31(26)39(28,37)38/h2-4,6-7,13,15,17-18,21,24,27-28,30,35,37-38,40,42-45H,5,8-9,12,14,16,19-20,22H2,1H3/t24-,27+,28-,30+,35-,37-,38-,39+/m0/s1
InChIKeyOUMYAAJBSZCSMI-KJGPOSFGSA-N
XLogP5.37
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 163063469
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603
(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)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162864138
(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
(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
CID 162832531
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
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
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CID 163081109
4-[(1S,2R)-2-aminocyclohexyl]-2-methoxyphenol
CID 58785260
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)CN[C@H]2CCC[C@H]4CCc5cc(O)c(O)cc5[C@@]432)ccc1O.
What is the InChIKey of (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?
The InChIKey is OUMYAAJBSZCSMI-KJGPOSFGSA-N. The full InChI is InChI=1S/C39H43NO6/c1-46-36-18-25(13-15-32(36)42)30-19-29(41)20-35(45)38-27(11-10-24(30)16-23-6-3-2-4-7-23)22-40-37-9-5-8-28-14-12-26-17-33(43)34(44)21-31(26)39(28,37)38/h2-4,6-7,13,15,17-18,21,24,27-28,30,35,37-38,40,42-45H,5,8-9,12,14,16,19-20,22H2,1H3/t24-,27+,28-,30+,35-,37-,38-,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.77 g/mol, XLogP of 5.37, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163101696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).