(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol

C42H54O11 — CID 71538807

IUPAC(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol
SMILESO[C@]12C[C@H]3O[C@H]4CC[C@H]5O[C@H]6CCCO[C@@H]6C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]1O2
InChIInChI=1S/C42H54O11/c43-42-21-39-36(18-33-29(48-39)14-13-28-32(49-33)16-30-27(47-28)12-7-15-45-30)52-41(42)20-37-38(53-42)19-35-34(50-37)17-31(46-23-26-10-5-2-6-11-26)40(51-35)24-44-22-25-8-3-1-4-9-25/h1-6,8-11,27-41,43H,7,12-24H2/t27-,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-/m0/s1
InChIKeyCTIKLHIKSIRVAM-AOZXRWLCSA-N
MW734.88 g/mol
LogP4.78
Rot. Bonds7

About (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol

(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol (PubChem CID 71538807) has the molecular formula C42H54O11 and a molecular weight of 734.88 g/mol. Its IUPAC name is (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol.

Molecular Properties

Compound Name(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol
PubChem CID71538807
Molecular FormulaC42H54O11
Molecular Weight734.88 g/mol
Exact Mass734.37
IUPAC Name(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol
SMILESO[C@]12C[C@H]3O[C@H]4CC[C@H]5O[C@H]6CCCO[C@@H]6C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]1O2
InChIInChI=1S/C42H54O11/c43-42-21-39-36(18-33-29(48-39)14-13-28-32(49-33)16-30-27(47-28)12-7-15-45-30)52-41(42)20-37-38(53-42)19-35-34(50-37)17-31(46-23-26-10-5-2-6-11-26)40(51-35)24-44-22-25-8-3-1-4-9-25/h1-6,8-11,27-41,43H,7,12-24H2/t27-,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-/m0/s1
InChIKeyCTIKLHIKSIRVAM-AOZXRWLCSA-N
XLogP4.78
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol?
The IUPAC name of (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol (CID 71538807) is (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol.
What is the SMILES notation for (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol?
The canonical SMILES for (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol is O[C@]12C[C@H]3O[C@H]4CC[C@H]5O[C@H]6CCCO[C@@H]6C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]1C[C@@H]1O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@H]1O2.
What is the InChIKey of (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol?
The InChIKey is CTIKLHIKSIRVAM-AOZXRWLCSA-N. The full InChI is InChI=1S/C42H54O11/c43-42-21-39-36(18-33-29(48-39)14-13-28-32(49-33)16-30-27(47-28)12-7-15-45-30)52-41(42)20-37-38(53-42)19-35-34(50-37)17-31(46-23-26-10-5-2-6-11-26)40(51-35)24-44-22-25-8-3-1-4-9-25/h1-6,8-11,27-41,43H,7,12-24H2/t27-,28+,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-/m0/s1.
What are the key properties of (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol?
(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol has a molecular weight of 734.88 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol is sourced from PubChem (CID 71538807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).