[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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

C54H74O14 — CID 11182209

IUPAC[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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](OCc9ccccc9)C[C@H](CCCOCc9ccccc9)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/C54H74O14/c1-33(55)58-31-45-39(60-34(2)56)19-20-40-42(63-45)26-47-53(5,66-40)32-52(4)46(65-47)22-21-38-43(67-52)25-41-44(62-38)28-51(3)48(64-41)27-50-54(6,68-51)49(59-30-36-16-11-8-12-17-36)24-37(61-50)18-13-23-57-29-35-14-9-7-10-15-35/h7-12,14-17,37-50H,13,18-32H2,1-6H3/t37-,38+,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,50+,51+,52+,53-,54-/m0/s1
InChIKeyCGHMTGIOEPLDHD-VSHIPOKYSA-N
MW947.17 g/mol
LogP7.66
Rot. Bonds12

About [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 11182209) has the molecular formula C54H74O14 and a molecular weight of 947.17 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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 CID11182209
Molecular FormulaC54H74O14
Molecular Weight947.17 g/mol
Exact Mass946.51
IUPAC Name[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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](OCc9ccccc9)C[C@H](CCCOCc9ccccc9)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/C54H74O14/c1-33(55)58-31-45-39(60-34(2)56)19-20-40-42(63-45)26-47-53(5,66-40)32-52(4)46(65-47)22-21-38-43(67-52)25-41-44(62-38)28-51(3)48(64-41)27-50-54(6,68-51)49(59-30-36-16-11-8-12-17-36)24-37(61-50)18-13-23-57-29-35-14-9-7-10-15-35/h7-12,14-17,37-50H,13,18-32H2,1-6H3/t37-,38+,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,50+,51+,52+,53-,54-/m0/s1
InChIKeyCGHMTGIOEPLDHD-VSHIPOKYSA-N
XLogP7.66
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.17
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 11182209) is [(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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](OCc9ccccc9)C[C@H](CCCOCc9ccccc9)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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 CGHMTGIOEPLDHD-VSHIPOKYSA-N. The full InChI is InChI=1S/C54H74O14/c1-33(55)58-31-45-39(60-34(2)56)19-20-40-42(63-45)26-47-53(5,66-40)32-52(4)46(65-47)22-21-38-43(67-52)25-41-44(62-38)28-51(3)48(64-41)27-50-54(6,68-51)49(59-30-36-16-11-8-12-17-36)24-37(61-50)18-13-23-57-29-35-14-9-7-10-15-35/h7-12,14-17,37-50H,13,18-32H2,1-6H3/t37-,38+,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,50+,51+,52+,53-,54-/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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 947.17 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 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-3,5,24,26-tetramethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-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 11182209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).