An official website of the United States government

10-Methyl-5,15-bis(2-methylcyclopropyl)-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

PubChem CID
73114635
Structure
10-Methyl-5,15-bis(2-methylcyclopropyl)-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione_small.png
Molecular Formula
Molecular Weight
843.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-03-13
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
10-Methyl-5,15-bis(2-methylcyclopropyl)-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-methyl-5,15-bis(2-methylcyclopropyl)-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C43H70O16/c1-21-10-28(21)32-15-25-12-24(56-42-40(50-8)38(48-6)34(46-4)19-52-42)13-26(54-25)17-36(44)57-33(29-11-22(29)2)16-27-14-30(23(3)31(55-27)18-37(45)58-32)59-43-41(51-9)39(49-7)35(47-5)20-53-43/h21-35,38-43H,10-20H2,1-9H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LSNXGXQGYRLLGE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1CC1C2CC3CC(CC(O3)CC(=O)OC(CC4CC(C(C(O4)CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC)C6CC6C)OC7C(C(C(CO7)OC)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C43H70O16
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
843.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
842.46638614 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
842.46638614 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
163 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1370
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
21
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Information Sources

  1. Wikidata
    10-Methyl-5,15-bis(2-methylcyclopropyl)-9,19-bis[(3,4,5-trimethoxyoxan-2-yl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
    https://www.wikidata.org/wiki/Q105156685
  2. PubChem
CONTENTS