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CID 161643128

PubChem CID
161643128
Structure
CID 161643128_small.png
Molecular Formula
Molecular Weight
2021.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2021-12-03
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 161643128.png

1.2 3D Status

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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C20H24O2.C20H30O.C20H28O.4C20H24O.2CH4/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;6*1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2;;/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;3,12,14-19,21H,1,4-11H2,2H3;3,12,14,16-19H,1,4-11H2,2H3;6,8,12,17-19,21H,1,4-5,7,9-11H2,2H3;3,5-6,8,12,17-19,21H,1,4,7,9-11H2,2H3;2*1,6,8,12,14,17-19,21H,4-5,7,9-11H2,2H3;2*1H4/t16?,17?,18?,19?,20-;14-,15-,16?,17?,18?,19?,20?;14-,16?,17?,18?,19?,20?;;;14-,17?,18?,19?,20?;;;/m000..0.../s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.2 InChIKey

WYSIRGIYPASQMF-VLMMGPEHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 SMILES

C.C.CC12CCC3C(C1CC[C@@H]2C=C)CCC4=C[C@H](CCC34)O.CC12CCC3C(C1CC[C@@H]2C=C)CCC4=CC(=O)CCC34.CC12CCC3C(C1CC[C@@H]2C#C)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2C#C)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2=C=C)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC=C2C=C)CCC4=C3C=CC(=C4)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C142H186O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
2021.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
2020.41812772 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
2019.41477289 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
159 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
150
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2870
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
31
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
9
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
No
Reference
Computed by PubChem (release 2021.10.14)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS