[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate

C40H62O14 — CID 11251276

IUPAC[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C40H62O14/c1-21(42)45-19-31-25(46-22(2)43)9-10-26-28(49-31)16-34-39(5,52-26)20-38(4)33(51-34)12-11-24-29(53-38)15-27-30(48-24)18-37(3)35(50-27)17-36-40(6,54-37)32(44)14-23(47-36)8-7-13-41/h23-36,41,44H,7-20H2,1-6H3/t23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38+,39-,40-/m0/s1
InChIKeyIVMBHEDMXURVFX-PAIVFWJZSA-N
MW766.92 g/mol
LogP3.22
Rot. Bonds6

About [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate

[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate (PubChem CID 11251276) has the molecular formula C40H62O14 and a molecular weight of 766.92 g/mol. Its IUPAC name is [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
PubChem CID11251276
Molecular FormulaC40H62O14
Molecular Weight766.92 g/mol
Exact Mass766.41
IUPAC Name[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O
InChIInChI=1S/C40H62O14/c1-21(42)45-19-31-25(46-22(2)43)9-10-26-28(49-31)16-34-39(5,52-26)20-38(4)33(51-34)12-11-24-29(53-38)15-27-30(48-24)18-37(3)35(50-27)17-36-40(6,54-37)32(44)14-23(47-36)8-7-13-41/h23-36,41,44H,7-20H2,1-6H3/t23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38+,39-,40-/m0/s1
InChIKeyIVMBHEDMXURVFX-PAIVFWJZSA-N
XLogP3.22
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The IUPAC name of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate (CID 11251276) is [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The canonical SMILES for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
The InChIKey is IVMBHEDMXURVFX-PAIVFWJZSA-N. The full InChI is InChI=1S/C40H62O14/c1-21(42)45-19-31-25(46-22(2)43)9-10-26-28(49-31)16-34-39(5,52-26)20-38(4)33(51-34)12-11-24-29(53-38)15-27-30(48-24)18-37(3)35(50-27)17-36-40(6,54-37)32(44)14-23(47-36)8-7-13-41/h23-36,41,44H,7-20H2,1-6H3/t23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38+,39-,40-/m0/s1.
What are the key properties of [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate?
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate has a molecular weight of 766.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate is sourced from PubChem (CID 11251276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).