(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene

C47H64O9 — CID 11650699

IUPAC(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
SMILESCC1=CCO[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
InChIInChI=1S/C47H64O9/c1-30-18-21-49-36-24-38-46(5,55-43(30)36)26-37-35(52-38)23-31(2)42-34(51-37)17-19-45(4)39(53-42)25-40-47(6,56-45)27-41(50-29-33-15-11-8-12-16-33)44(3,54-40)20-22-48-28-32-13-9-7-10-14-32/h7-16,18,31,34-43H,17,19-29H2,1-6H3/t31-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+/m1/s1
InChIKeyBEPRTDHYSKYFNH-KBIAPFTJSA-N
MW773.02 g/mol
LogP8.06
Rot. Bonds8

About (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene

(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene (PubChem CID 11650699) has the molecular formula C47H64O9 and a molecular weight of 773.02 g/mol. Its IUPAC name is (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene.

Molecular Properties

Compound Name(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
PubChem CID11650699
Molecular FormulaC47H64O9
Molecular Weight773.02 g/mol
Exact Mass772.46
IUPAC Name(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene
SMILESCC1=CCO[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
InChIInChI=1S/C47H64O9/c1-30-18-21-49-36-24-38-46(5,55-43(30)36)26-37-35(52-38)23-31(2)42-34(51-37)17-19-45(4)39(53-42)25-40-47(6,56-45)27-41(50-29-33-15-11-8-12-16-33)44(3,54-40)20-22-48-28-32-13-9-7-10-14-32/h7-16,18,31,34-43H,17,19-29H2,1-6H3/t31-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+/m1/s1
InChIKeyBEPRTDHYSKYFNH-KBIAPFTJSA-N
XLogP8.06
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 58.06
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,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene?
The IUPAC name of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene (CID 11650699) is (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene.
What is the SMILES notation for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene?
The canonical SMILES for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene is CC1=CCO[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@](C)(CCOCc8ccccc8)[C@H](OCc8ccccc8)C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12.
What is the InChIKey of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene?
The InChIKey is BEPRTDHYSKYFNH-KBIAPFTJSA-N. The full InChI is InChI=1S/C47H64O9/c1-30-18-21-49-36-24-38-46(5,55-43(30)36)26-37-35(52-38)23-31(2)42-34(51-37)17-19-45(4)39(53-42)25-40-47(6,56-45)27-41(50-29-33-15-11-8-12-16-33)44(3,54-40)20-22-48-28-32-13-9-7-10-14-32/h7-16,18,31,34-43H,17,19-29H2,1-6H3/t31-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+/m1/s1.
What are the key properties of (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene?
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene has a molecular weight of 773.02 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-ene is sourced from PubChem (CID 11650699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).