(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol

C41H56O10 — CID 11239490

IUPAC(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol
SMILESC[C@]1(CCOCc2ccccc2)O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@H]6C[C@@H](O)[C@](C)(CO)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H56O10/c1-39(16-17-44-23-26-10-6-4-7-11-26)37(45-24-27-12-8-5-9-13-27)21-34-35(50-39)20-33-32(48-34)19-30-31(47-33)18-29-28(46-30)14-15-40(2)38(49-29)22-36(43)41(3,25-42)51-40/h4-13,28-38,42-43H,14-25H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyAFOZZLBNHUASGK-DWCQZNKPSA-N
MW708.89 g/mol
LogP5.04
Rot. Bonds9

About (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol

(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol (PubChem CID 11239490) has the molecular formula C41H56O10 and a molecular weight of 708.89 g/mol. Its IUPAC name is (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol.

Molecular Properties

Compound Name(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol
PubChem CID11239490
Molecular FormulaC41H56O10
Molecular Weight708.89 g/mol
Exact Mass708.39
IUPAC Name(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol
SMILESC[C@]1(CCOCc2ccccc2)O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@H]6C[C@@H](O)[C@](C)(CO)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H56O10/c1-39(16-17-44-23-26-10-6-4-7-11-26)37(45-24-27-12-8-5-9-13-27)21-34-35(50-39)20-33-32(48-34)19-30-31(47-33)18-29-28(46-30)14-15-40(2)38(49-29)22-36(43)41(3,25-42)51-40/h4-13,28-38,42-43H,14-25H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyAFOZZLBNHUASGK-DWCQZNKPSA-N
XLogP5.04
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol?
The IUPAC name of (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol (CID 11239490) is (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol.
What is the SMILES notation for (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol?
The canonical SMILES for (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol is C[C@]1(CCOCc2ccccc2)O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@H]6C[C@@H](O)[C@](C)(CO)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol?
The InChIKey is AFOZZLBNHUASGK-DWCQZNKPSA-N. The full InChI is InChI=1S/C41H56O10/c1-39(16-17-44-23-26-10-6-4-7-11-26)37(45-24-27-12-8-5-9-13-27)21-34-35(50-39)20-33-32(48-34)19-30-31(47-33)18-29-28(46-30)14-15-40(2)38(49-29)22-36(43)41(3,25-42)51-40/h4-13,28-38,42-43H,14-25H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-/m0/s1.
What are the key properties of (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol?
(1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol has a molecular weight of 708.89 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,8S,10R,13S,15R,17S,19R,21S,22R,24S,26R)-8-(hydroxymethyl)-8,10,22-trimethyl-21-phenylmethoxy-22-(2-phenylmethoxyethyl)-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.03,13.05,10.017,26.019,24]heptacosan-7-ol is sourced from PubChem (CID 11239490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).