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Gymnastatin T

PubChem CID
139202684
Structure
Gymnastatin T_small.png
Gymnastatin T_3D_Structure.png
Gymnastatin T__Crystal_Structure.png
Molecular Formula
Synonyms
Gymnastatin T
Molecular Weight
532.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Gymnastatin T.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Wang, Hao; Dai, Haofu; Heering, Christian; Janiak, Christoph; Lin, Wenhan; Orfali, Raha S.; Müller, Werner E. G.; Liu, Zhen; Proksch, Peter. Targeted solid phase fermentation of the soil dwelling fungus Gymnascella dankaliensis yields new brominated tyrosine-derived alkaloids. RSC Adv. 2016;6(85):81685-. DOI: 10.1039/C6RA14554J
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
7.0251 Å
b
11.3852 Å
c
32.3080 Å
α
90 °
β
90 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0747
Component
1 x CCCCCC[C@H](/C=C(/C=C/C(=O)N[C@H]1C[C@]2(O)[C@H]3O[C@H]3C(=O)[C@]([C@H]1O)([C@H]2O)Br)\C)C (CID 139202685)
Component
1 x CO (Methanol)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4E,6R)-N-[(1R,2S,4R,6S,7S,8S,10S)-6-bromo-1,7,10-trihydroxy-5-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]-4,6-dimethyldodeca-2,4-dienamide;methanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C23H34BrNO6.CH4O/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(26)25-15-12-22(30)20-17(31-20)19(28)23(24,18(15)27)21(22)29;1-2/h9-11,13,15,17-18,20-21,27,29-30H,4-8,12H2,1-3H3,(H,25,26);2H,1H3/b10-9+,14-11+;/t13-,15+,17+,18+,20+,21+,22+,23-;/m1./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

YPMCGAZKKRMZEE-SXTHCOSCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)C(=O)[C@]([C@H]1O)([C@H]2O)Br)O.CO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C24H38BrNO7
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
532.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
531.18317 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
531.18317 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
140Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
771
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
2
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 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. PubChem
  3. NCBI
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