An official website of the United States government

Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, docosahydro-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyl-, (3S,4aS,6S,6aS,6bS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-

PubChem CID
21126397
Structure
Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, docosahydro-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyl-, (3S,4aS,6S,6aS,6bS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-_small.png
Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, docosahydro-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyl-, (3S,4aS,6S,6aS,6bS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-_3D_Structure.png
Molecular Formula
Synonyms
  • Pingpeimine C
  • 128585-96-6
  • Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, docosahydro-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyl-, (3S,4aS,6S,6aS,6bS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-
  • AKOS040760784
  • (1S,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-Pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Molecular Weight
477.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzo[7,8]fluoreno[2,1-b]quinolizin-5(1H)-one, docosahydro-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyl-, (3S,4aS,6S,6aS,6bS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

GNDFCKYSZIORHG-SRTPMQCSSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H43NO6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 MeSH Entry Terms

pingbeimine C

2.3.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
477.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
477.30903809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
477.30903809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
121 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
868
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
14
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 2010.01.29)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

8 Information Sources

  1. PubChem
  2. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
CONTENTS