(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol

C44H60O11 — CID 44562850

IUPAC(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol
SMILESC[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C44H60O11/c1-43-16-13-30-34(19-29(46)40(24-45)51-30)52-41(43)23-37-39(55-43)21-35-31(49-37)14-17-44(2)42(53-35)22-36-38(54-44)20-33(48-26-28-11-7-4-8-12-28)32(50-36)15-18-47-25-27-9-5-3-6-10-27/h3-12,29-42,45-46H,13-26H2,1-2H3/t29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43+,44+/m0/s1
InChIKeyTZMBUANWWLFALD-KBOQKBTBSA-N
MW764.95 g/mol
LogP5.19
Rot. Bonds9

About (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol

(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol (PubChem CID 44562850) has the molecular formula C44H60O11 and a molecular weight of 764.95 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol
PubChem CID44562850
Molecular FormulaC44H60O11
Molecular Weight764.95 g/mol
Exact Mass764.41
IUPAC Name(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol
SMILESC[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C44H60O11/c1-43-16-13-30-34(19-29(46)40(24-45)51-30)52-41(43)23-37-39(55-43)21-35-31(49-37)14-17-44(2)42(53-35)22-36-38(54-44)20-33(48-26-28-11-7-4-8-12-28)32(50-36)15-18-47-25-27-9-5-3-6-10-27/h3-12,29-42,45-46H,13-26H2,1-2H3/t29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43+,44+/m0/s1
InChIKeyTZMBUANWWLFALD-KBOQKBTBSA-N
XLogP5.19
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol?
The IUPAC name of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol (CID 44562850) is (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol.
What is the SMILES notation for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol?
The canonical SMILES for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol is C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol?
The InChIKey is TZMBUANWWLFALD-KBOQKBTBSA-N. The full InChI is InChI=1S/C44H60O11/c1-43-16-13-30-34(19-29(46)40(24-45)51-30)52-41(43)23-37-39(55-43)21-35-31(49-37)14-17-44(2)42(53-35)22-36-38(54-44)20-33(48-26-28-11-7-4-8-12-28)32(50-36)15-18-47-25-27-9-5-3-6-10-27/h3-12,29-42,45-46H,13-26H2,1-2H3/t29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol?
(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol has a molecular weight of 764.95 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,31R)-26-(hydroxymethyl)-14,31-dimethyl-10-phenylmethoxy-9-(2-phenylmethoxyethyl)-4,8,13,18,22,27,32-heptaoxaheptacyclo[17.13.0.03,17.05,14.07,12.021,31.023,28]dotriacontan-25-ol is sourced from PubChem (CID 44562850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).