(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C48H64N2O10 — CID 163037278

IUPAC(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C48H64N2O10/c1-44(2)39-38(53)40(54)47(31-14-9-13-29(21-31)20-28-10-5-4-6-11-28)35(46(39)26-57-37(52)23-36(46)59-44)16-18-45(3)41(58-43(55)42-48(45,47)60-42)33-17-19-56-34(33)22-30(25-51)12-7-8-15-32-24-49-27-50-32/h4-6,10-11,17,19,29-32,35-36,39-42,49-51,54H,7-9,12-16,18,20-27H2,1-3H3/t29-,30-,31+,32-,35-,36+,39-,40-,41+,42-,45+,46+,47+,48-/m1/s1
InChIKeyKLUIBFIYYIZJTL-FLUDVBOESA-N
MW829.04 g/mol
LogP5.37
Rot. Bonds12

About (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 163037278) has the molecular formula C48H64N2O10 and a molecular weight of 829.04 g/mol. Its IUPAC name is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID163037278
Molecular FormulaC48H64N2O10
Molecular Weight829.04 g/mol
Exact Mass828.46
IUPAC Name(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C48H64N2O10/c1-44(2)39-38(53)40(54)47(31-14-9-13-29(21-31)20-28-10-5-4-6-11-28)35(46(39)26-57-37(52)23-36(46)59-44)16-18-45(3)41(58-43(55)42-48(45,47)60-42)33-17-19-56-34(33)22-30(25-51)12-7-8-15-32-24-49-27-50-32/h4-6,10-11,17,19,29-32,35-36,39-42,49-51,54H,7-9,12-16,18,20-27H2,1-3H3/t29-,30-,31+,32-,35-,36+,39-,40-,41+,42-,45+,46+,47+,48-/m1/s1
InChIKeyKLUIBFIYYIZJTL-FLUDVBOESA-N
XLogP5.37
TPSA169.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 163037278) is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312.
What is the InChIKey of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is KLUIBFIYYIZJTL-FLUDVBOESA-N. The full InChI is InChI=1S/C48H64N2O10/c1-44(2)39-38(53)40(54)47(31-14-9-13-29(21-31)20-28-10-5-4-6-11-28)35(46(39)26-57-37(52)23-36(46)59-44)16-18-45(3)41(58-43(55)42-48(45,47)60-42)33-17-19-56-34(33)22-30(25-51)12-7-8-15-32-24-49-27-50-32/h4-6,10-11,17,19,29-32,35-36,39-42,49-51,54H,7-9,12-16,18,20-27H2,1-3H3/t29-,30-,31+,32-,35-,36+,39-,40-,41+,42-,45+,46+,47+,48-/m1/s1.
What are the key properties of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 829.04 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 163037278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).