(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 162824206

IUPAC(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@H]2CN[C@@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@H]5[C@]3(c3cc(O)c(O)cc36)[C@H]2[C@@]1(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/t31-,32+,33+,34-,36+,37+,40-,41-,48-,49-,50-,51+/m1/s1
InChIKeyRGFFYCAKDNUXBO-TZGWILIPSA-N
MW817.08 g/mol
LogP7.21
Rot. Bonds11

About (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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

(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 162824206) has the molecular formula C51H64N2O7 and a molecular weight of 817.08 g/mol. Its IUPAC name is (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 Name(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 CID162824206
Molecular FormulaC51H64N2O7
Molecular Weight817.08 g/mol
Exact Mass816.47
IUPAC Name(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@H]2CN[C@@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@H]5[C@]3(c3cc(O)c(O)cc36)[C@H]2[C@@]1(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/t31-,32+,33+,34-,36+,37+,40-,41-,48-,49-,50-,51+/m1/s1
InChIKeyRGFFYCAKDNUXBO-TZGWILIPSA-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 162824206) is (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 CCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@H]2CN[C@@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@H]5[C@]3(c3cc(O)c(O)cc36)[C@H]2[C@@]1(O)CC4.
What is the InChIKey of (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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-TZGWILIPSA-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/t31-,32+,33+,34-,36+,37+,40-,41-,48-,49-,50-,51+/m1/s1.
What are the key properties of (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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?
(1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 (1S,4S,5S,7S,14S,15S,16R,17S,20S,21S,24R,29R)-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 162824206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).