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Ac4PIM2 19:0_19:0_16:0_16:1

PubChem CID
164216319
Structure
Ac4PIM2 19:0_19:0_16:0_16:1_small.png
Molecular Formula
Synonyms
Ac4PIM2 19:0_19:0_16:0_16:1
Molecular Weight
1694.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ac4PIM2 19:0_19:0_16:0_16:1.png

1.2 3D Status

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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[[2-[6-(hexadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(Z)-hexadec-7-enoyl]oxy-4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C91H169O25P/c1-5-9-13-17-21-25-29-33-35-37-41-44-47-51-55-59-63-74(93)107-68-71(110-76(95)65-61-57-53-49-46-42-38-36-34-30-26-22-18-14-10-6-2)69-109-117(105,106)116-89-87(114-90-84(103)80(99)78(97)72(67-92)111-90)83(102)82(101)86(113-77(96)66-62-58-54-50-45-40-32-28-24-20-16-12-8-4)88(89)115-91-85(104)81(100)79(98)73(112-91)70-108-75(94)64-60-56-52-48-43-39-31-27-23-19-15-11-7-3/h40,45,71-73,78-92,97-104H,5-39,41-44,46-70H2,1-4H3,(H,105,106)/b45-40-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CABSAPPSTGHXLA-XULXBNCXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(=O)CCCCC/C=C\CCCCCCCC)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C91H169O25P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1694.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
24.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
81
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1693.16905787 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1693.16905787 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
380 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
117
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2480
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
17
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
1692.16124
Ionization Mode
negative
Retention Time
14
Top 5 Peaks

1393.874 100

297.2792 40.04

1435.921 25.03

1437.937 25.03

1125.671 15.02

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6 Information Sources

CONTENTS