(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane

C49H68O9 — CID 11787656

IUPAC(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
SMILESC=CCO[C@H]1C[C@H]2O[C@H]3C[C@@H](C)[C@H]4O[C@H]5C[C@H]6O[C@@](C)(CCOCc7ccccc7)[C@H](OCc7ccccc7)C[C@]6(C)O[C@]5(C)CC[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C(=C)C
InChIInChI=1S/C49H68O9/c1-9-23-51-38-26-40-48(7,57-44(38)32(2)3)28-39-37(54-40)25-33(4)45-36(53-39)20-21-47(6)41(55-45)27-42-49(8,58-47)29-43(52-31-35-18-14-11-15-19-35)46(5,56-42)22-24-50-30-34-16-12-10-13-17-34/h9-19,33,36-45H,1-2,20-31H2,3-8H3/t33-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47-,48+,49+/m1/s1
InChIKeyOUZCOUSXXVCKFV-KDWRBOLZSA-N
MW801.07 g/mol
LogP8.86
Rot. Bonds12

About (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane

(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane (PubChem CID 11787656) has the molecular formula C49H68O9 and a molecular weight of 801.07 g/mol. Its IUPAC name is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane.

Molecular Properties

Compound Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
PubChem CID11787656
Molecular FormulaC49H68O9
Molecular Weight801.07 g/mol
Exact Mass800.49
IUPAC Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane
SMILESC=CCO[C@H]1C[C@H]2O[C@H]3C[C@@H](C)[C@H]4O[C@H]5C[C@H]6O[C@@](C)(CCOCc7ccccc7)[C@H](OCc7ccccc7)C[C@]6(C)O[C@]5(C)CC[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C(=C)C
InChIInChI=1S/C49H68O9/c1-9-23-51-38-26-40-48(7,57-44(38)32(2)3)28-39-37(54-40)25-33(4)45-36(53-39)20-21-47(6)41(55-45)27-42-49(8,58-47)29-43(52-31-35-18-14-11-15-19-35)46(5,56-42)22-24-50-30-34-16-12-10-13-17-34/h9-19,33,36-45H,1-2,20-31H2,3-8H3/t33-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47-,48+,49+/m1/s1
InChIKeyOUZCOUSXXVCKFV-KDWRBOLZSA-N
XLogP8.86
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.07
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane?
The IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane (CID 11787656) is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane.
What is the SMILES notation for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane?
The canonical SMILES for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane is C=CCO[C@H]1C[C@H]2O[C@H]3C[C@@H](C)[C@H]4O[C@H]5C[C@H]6O[C@@](C)(CCOCc7ccccc7)[C@H](OCc7ccccc7)C[C@]6(C)O[C@]5(C)CC[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1C(=C)C.
What is the InChIKey of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane?
The InChIKey is OUZCOUSXXVCKFV-KDWRBOLZSA-N. The full InChI is InChI=1S/C49H68O9/c1-9-23-51-38-26-40-48(7,57-44(38)32(2)3)28-39-37(54-40)25-33(4)45-36(53-39)20-21-47(6)41(55-45)27-42-49(8,58-47)29-43(52-31-35-18-14-11-15-19-35)46(5,56-42)22-24-50-30-34-16-12-10-13-17-34/h9-19,33,36-45H,1-2,20-31H2,3-8H3/t33-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46+,47-,48+,49+/m1/s1.
What are the key properties of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane?
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane has a molecular weight of 801.07 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,21S,22R,24S,26R)-5,14,21,24,26-pentamethyl-22-phenylmethoxy-21-(2-phenylmethoxyethyl)-8-prop-2-enoxy-7-prop-1-en-2-yl-2,6,11,16,20,25-hexaoxahexacyclo[13.13.0.03,12.05,10.017,26.019,24]octacosane is sourced from PubChem (CID 11787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).