21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one

C51H64N2O7 — CID 162824205

IUPAC21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one
SMILESCCCCCC1C(=O)CC(c2cc(OC)c(O)cc2CO)C(Cc2ccccc2)C#CC2CNC34CCC5CC(CNC)C6CC5C3(c3cc(O)c(O)cc36)C2C1(O)CC4
InChIInChI=1S/C51H64N2O7/c1-4-5-7-12-40-43(55)23-37(38-25-47(60-3)46(58)21-35(38)29-54)31(19-30-10-8-6-9-11-30)13-14-33-28-53-49-16-15-32-20-34(27-52-2)36-22-41(32)51(49,48(33)50(40,59)18-17-49)42-26-45(57)44(56)24-39(36)42/h6,8-11,21,24-26,31-34,36-37,40-41,48,52-54,56-59H,4-5,7,12,15-20,22-23,27-29H2,1-3H3
InChIKeyRGFFYCAKDNUXBO-UHFFFAOYSA-N
MW817.08 g/mol
LogP7.21
Rot. Bonds11

About 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one

21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one (PubChem CID 162824205) has the molecular formula C51H64N2O7 and a molecular weight of 817.08 g/mol. Its IUPAC name is 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one.

Molecular Properties

Compound Name21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one
PubChem CID162824205
Molecular FormulaC51H64N2O7
Molecular Weight817.08 g/mol
Exact Mass816.47
IUPAC Name21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one
SMILESCCCCCC1C(=O)CC(c2cc(OC)c(O)cc2CO)C(Cc2ccccc2)C#CC2CNC34CCC5CC(CNC)C6CC5C3(c3cc(O)c(O)cc36)C2C1(O)CC4
InChIInChI=1S/C51H64N2O7/c1-4-5-7-12-40-43(55)23-37(38-25-47(60-3)46(58)21-35(38)29-54)31(19-30-10-8-6-9-11-30)13-14-33-28-53-49-16-15-32-20-34(27-52-2)36-22-41(32)51(49,48(33)50(40,59)18-17-49)42-26-45(57)44(56)24-39(36)42/h6,8-11,21,24-26,31-34,36-37,40-41,48,52-54,56-59H,4-5,7,12,15-20,22-23,27-29H2,1-3H3
InChIKeyRGFFYCAKDNUXBO-UHFFFAOYSA-N
XLogP7.21
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 57.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one?
The IUPAC name of 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one (CID 162824205) is 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one.
What is the SMILES notation for 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one?
The canonical SMILES for 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one is CCCCCC1C(=O)CC(c2cc(OC)c(O)cc2CO)C(Cc2ccccc2)C#CC2CNC34CCC5CC(CNC)C6CC5C3(c3cc(O)c(O)cc36)C2C1(O)CC4.
What is the InChIKey of 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one?
The InChIKey is RGFFYCAKDNUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N2O7/c1-4-5-7-12-40-43(55)23-37(38-25-47(60-3)46(58)21-35(38)29-54)31(19-30-10-8-6-9-11-30)13-14-33-28-53-49-16-15-32-20-34(27-52-2)36-22-41(32)51(49,48(33)50(40,59)18-17-49)42-26-45(57)44(56)24-39(36)42/h6,8-11,21,24-26,31-34,36-37,40-41,48,52-54,56-59H,4-5,7,12,15-20,22-23,27-29H2,1-3H3.
What are the key properties of 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one?
21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one has a molecular weight of 817.08 g/mol, XLogP of 7.21, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-benzyl-10,11,16-trihydroxy-20-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-29-(methylaminomethyl)-17-pentyl-26-azaheptacyclo[14.10.2.24,7.01,14.05,14.08,13.015,24]triaconta-8,10,12-trien-22-yn-18-one is sourced from PubChem (CID 162824205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).