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Ac3PIM2 18:0(methyl)_18:0_17:1

PubChem CID
164194184
Structure
Ac3PIM2 18:0(methyl)_18:0_17:1_small.png
Molecular Formula
Synonyms
Ac3PIM2 18:0(methyl)_18:0_17:1
Molecular Weight
1455.9 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
Ac3PIM2 18:0(methyl)_18:0_17:1.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

[1-[[2-[6-[[(Z)-heptadec-7-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] 10-methyloctadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C75H139O24P/c1-5-8-11-14-17-19-21-23-25-27-29-30-32-38-43-48-59(77)91-52-56(94-61(79)50-45-40-35-34-37-42-47-55(4)46-41-36-16-13-10-7-3)53-93-100(89,90)99-73-71(97-74-69(87)64(82)62(80)57(51-76)95-74)67(85)66(84)68(86)72(73)98-75-70(88)65(83)63(81)58(96-75)54-92-60(78)49-44-39-33-31-28-26-24-22-20-18-15-12-9-6-2/h26,28,55-58,62-76,80-88H,5-25,27,29-54H2,1-4H3,(H,89,90)/b28-26-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AJMYZWSDFODQPU-SGEDCAFJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C75H139O24P
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
1455.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
16.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
64
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1454.93939229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1454.93939229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
374 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
100
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2130
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
18
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
1453.93157
Ionization Mode
negative
Retention Time
11.92
Top 5 Peaks

1155.645 100

1185.692 50.05

1169.66 50.05

297.2792 40.04

815.347 40.04

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6 Information Sources

CONTENTS