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NO-Feng-PDiPPRa

PubChem CID
24895059
Structure
NO-Feng-PDiPPRa_small.png
Molecular Formula
Synonyms
  • NO-Feng-PDiPPRa
  • CS-0179457
Molecular Weight
701.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-09-22
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NO-Feng-PDiPPRa.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,3aS,6aS)-1-[3-[(1S,2S,3aS,6aS)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propyl]-N-[2,6-di(propan-2-yl)phenyl]-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C43H64N4O4/c1-26(2)32-16-11-17-33(27(3)4)40(32)44-42(48)38-24-30-14-9-20-36(30)46(38,50)22-13-23-47(51)37-21-10-15-31(37)25-39(47)43(49)45-41-34(28(5)6)18-12-19-35(41)29(7)8/h11-12,16-19,26-31,36-39H,9-10,13-15,20-25H2,1-8H3,(H,44,48)(H,45,49)/t30-,31-,36-,37-,38-,39-,46-,47-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AUXDXJFVTHFWLI-AJKMISBLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[N@+]2(CCC[N@@+]4([C@H]5CCC[C@H]5C[C@H]4C(=O)NC6=C(C=CC=C6C(C)C)C(C)C)[O-])[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C43H64N4O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
701.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
700.49275654 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
700.49275654 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
94.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1090
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
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

6.3 Chemical Co-Occurrences in Literature

7 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  4. PubChem
CONTENTS