(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane

C44H58O10S — CID 71537704

IUPAC(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane
SMILESCCS[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/C44H58O10S/c1-2-55-44-23-41-38(20-35-31(49-41)16-15-30-34(50-35)18-32-29(48-30)14-9-17-46-32)53-43(44)22-39-40(54-44)21-37-36(51-39)19-33(47-25-28-12-7-4-8-13-28)42(52-37)26-45-24-27-10-5-3-6-11-27/h3-8,10-13,29-43H,2,9,14-26H2,1H3/t29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+/m0/s1
InChIKeyJUZPPBXMFGPIHU-SLWVGSKTSA-N
MW779.00 g/mol
LogP6.54
Rot. Bonds9

About (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane

(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane (PubChem CID 71537704) has the molecular formula C44H58O10S and a molecular weight of 779.00 g/mol. Its IUPAC name is (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane.

Molecular Properties

Compound Name(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane
PubChem CID71537704
Molecular FormulaC44H58O10S
Molecular Weight779.00 g/mol
Exact Mass778.38
IUPAC Name(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane
SMILESCCS[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/C44H58O10S/c1-2-55-44-23-41-38(20-35-31(49-41)16-15-30-34(50-35)18-32-29(48-30)14-9-17-46-32)53-43(44)22-39-40(54-44)21-37-36(51-39)19-33(47-25-28-12-7-4-8-13-28)42(52-37)26-45-24-27-10-5-3-6-11-27/h3-8,10-13,29-43H,2,9,14-26H2,1H3/t29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+/m0/s1
InChIKeyJUZPPBXMFGPIHU-SLWVGSKTSA-N
XLogP6.54
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane?
The IUPAC name of (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane (CID 71537704) is (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane.
What is the SMILES notation for (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane?
The canonical SMILES for (1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane is CCS[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,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane?
The InChIKey is JUZPPBXMFGPIHU-SLWVGSKTSA-N. The full InChI is InChI=1S/C44H58O10S/c1-2-55-44-23-41-38(20-35-31(49-41)16-15-30-34(50-35)18-32-29(48-30)14-9-17-46-32)53-43(44)22-39-40(54-44)21-37-36(51-39)19-33(47-25-28-12-7-4-8-13-28)42(52-37)26-45-24-27-10-5-3-6-11-27/h3-8,10-13,29-43H,2,9,14-26H2,1H3/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,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane?
(1S,3R,5S,7R,12S,14R,17S,19R,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane has a molecular weight of 779.00 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 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,21R,23R,25S,27R,28S,30R,32S,34R)-21-ethylsulfanyl-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]pentatriacontane is sourced from PubChem (CID 71537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).