NP-MRD: Showing NP-Card for Chalasoergodimer C (NP0351260)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-07-02 02:57:58 UTC

Updated at

2025-09-12 03:35:14 UTC

NP-MRD ID

NP0351260

Natural Product DOI

https://doi.org/10.57994/4251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chalasoergodimer C

Description

Based on a literature review very few articles have been published on Chalasoergodimer C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052320082D          

 73 82  0  0  1  0            999 V2000
    6.6363    2.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7763    0.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0428    1.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    1.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8679    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2284   -0.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6595    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    1.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2411    1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -0.3417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4649   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -1.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0156   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -2.4519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1494   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -3.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9070   -4.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5185   -4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -6.4061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1073   -7.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -6.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662   -3.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8991   -1.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.9801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8973   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.6844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6509    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0992    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    1.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8504    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -1.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -3.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  6  0  0  0
 26 37  1  0  0  0  0
 10 38  1  1  0  0  0
 10 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
 24 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 37  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
  9 43  1  0  0  0  0
  8 44  2  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 43 54  1  6  0  0  0
 54 55  2  0  0  0  0
 53 56  2  0  0  0  0
 52 57  1  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 61 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  6  0  0  0
 60 63  2  0  0  0  0
  4 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 68 73  1  0  0  0  0
 65 73  1  0  0  0  0
M  END


  Mrv2104 01052320082D          

 73 82  0  0  1  0            999 V2000
    6.6363    2.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7763    0.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0428    1.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    1.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8679    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2284   -0.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6595    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401    1.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2411    1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -0.3417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4649   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -1.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0156   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -2.4519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1494   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -3.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9070   -4.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5185   -4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -6.4061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1073   -7.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -6.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662   -3.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8991   -1.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.9801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8973   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.6844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6509    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0992    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    1.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8504    2.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -1.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -3.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  6  0  0  0
 26 37  1  0  0  0  0
 10 38  1  1  0  0  0
 10 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
 24 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 37  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
  9 43  1  0  0  0  0
  8 44  2  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 43 54  1  6  0  0  0
 54 55  2  0  0  0  0
 53 56  2  0  0  0  0
 52 57  1  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 61 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  6  0  0  0
 60 63  2  0  0  0  0
  4 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 68 73  1  0  0  0  0
 65 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@]4([H])C(=C13)[C@@]([H])(C=C1C[C@@H](O)CC[C@]41C)[C@H]1[C@H]2C(=O)C(=O)\C(C)=C\[C@@H](C)C\C=C\[C@H]2[C@H](O)C(=C)[C@@H](C)[C@@]3([H])[C@H](CC4=CNC5=CC=CC=C45)NC(=O)[C@@]23C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H76N2O6/c1-30(2)32(4)18-19-33(5)45-28-42-49-50(41-27-38-26-39(63)20-22-58(38,9)43-21-23-59(45,10)52(42)48(41)43)56(67)60-44(16-13-14-31(3)24-34(6)53(64)55(49)66)54(65)36(8)35(7)51(60)47(62-57(60)68)25-37-29-61-46-17-12-11-15-40(37)46/h11-13,15-19,24,27,29-33,35,39,41-45,47,49-51,54,61,63,65H,8,14,20-23,25-26,28H2,1-7,9-10H3,(H,62,68)/b16-13+,19-18+,34-24+/t31-,32-,33+,35+,39-,41+,42+,43-,44-,45+,47-,49-,50-,51-,54+,58-,59+,60+/m0/s1

> <INCHI_KEY>
WISOSGXWGCTSAB-BSCBPHCBSA-N

> <FORMULA>
C60H76N2O6

> <MOLECULAR_WEIGHT>
921.276

> <EXACT_MASS>
920.570338175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.26827223558297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,7S,8R,9S,11S,12R,13E,16S,17E,21S,22R,24R,25R,28R,29R,32S)-24-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11,32-dihydroxy-7-[(1H-indol-3-yl)methyl]-9,16,18,25,29-pentamethyl-10-methylidene-6-azaoctacyclo[20.13.2.0^{2,21}.0^{4,8}.0^{4,12}.0^{25,37}.0^{28,36}.0^{29,34}]heptatriaconta-13,17,34,36-tetraene-3,5,19,20-tetrone

> <JCHEM_LOGP>
10.239039927333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.53299880067927

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.910634562156648

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3220113206901676

> <JCHEM_POLAR_SURFACE_AREA>
136.56

> <JCHEM_REFRACTIVITY>
274.0958000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,7S,8R,9S,11S,12R,13E,16S,17E,21S,22R,24R,25R,28R,29R,32S)-24-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11,32-dihydroxy-7-(1H-indol-3-ylmethyl)-9,16,18,25,29-pentamethyl-10-methylidene-6-azaoctacyclo[20.13.2.0^{2,21}.0^{4,8}.0^{4,12}.0^{25,37}.0^{28,36}.0^{29,34}]heptatriaconta-13,17,34,36-tetraene-3,5,19,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-23         0                                  
HETATM    1  O   UNK     0      12.388   4.398   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.401   2.777   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.273   1.508   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.336   0.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.782   1.224   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       9.413   1.928   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      10.925   2.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.953   0.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.954  -0.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.493  -0.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.298   0.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.837   0.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.642   2.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.181   1.988   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.117   3.293   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.916   0.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.111  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.572  -0.638   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.668  -1.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.767  -1.951   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      14.963  -3.264   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      16.502  -3.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.697  -4.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.158  -4.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.212  -5.919   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.098  -5.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.893  -7.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.034  -8.859   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.872  -9.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.957 -10.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.897 -11.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.400 -13.414   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.385 -11.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.376 -12.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.882 -10.211   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      14.497  -6.337   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      11.708  -5.031   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      15.033  -0.597   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      14.228  -1.910   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.423  -3.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.884  -3.183   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      12.878  -2.007   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      11.149  -1.830   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.008  -0.914   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.612   3.144   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.682   2.511   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.157   3.265   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.592   2.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.551   0.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.918   0.868   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.763   0.559   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.824  -1.404   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.137  -2.209   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.024  -1.156   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.048  -1.019   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.616  -3.127   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.499  -2.505   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.084   2.245   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.187   4.114   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.218   0.870   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.531   0.065   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.032  -1.834   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.635  -0.342   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.956  -1.359   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.713  -2.308   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.247  -1.837   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       9.346  -3.086   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      10.255  -4.328   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.940  -5.836   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.088  -6.862   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.551  -6.382   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.866  -4.874   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.718  -3.848   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   64                                                  
CONECT    5    4    6    7   61                                             
CONECT    6    5                                                            
CONECT    7    5    2    8   45                                             
CONECT    8    7    9   44                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   38   39                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   12   17   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   39                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   40                                             
CONECT   25   24                                                            
CONECT   26   24   27   36   37                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   26                                                            
CONECT   37   26   41                                                       
CONECT   38   10                                                            
CONECT   39   10   20   40                                                  
CONECT   40   39   24   41                                                  
CONECT   41   40   37   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    9   54                                                  
CONECT   44    8                                                            
CONECT   45    7   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   43   55                                                  
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52                                                            
CONECT   58   45   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64    4   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   68   65                                                  
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₇₆N₂O₆

Average Mass

921.2760 Da

Monoisotopic Mass

920.57034 Da

IUPAC Name

(1S,2S,4R,7S,8R,9S,11S,12R,13E,16S,17E,21S,22R,24R,25R,28R,29R,32S)-24-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11,32-dihydroxy-7-[(1H-indol-3-yl)methyl]-9,16,18,25,29-pentamethyl-10-methylidene-6-azaoctacyclo[20.13.2.0^{2,21}.0^{4,8}.0^{4,12}.0^{25,37}.0^{28,36}.0^{29,34}]heptatriaconta-13,17,34,36-tetraene-3,5,19,20-tetrone

Traditional Name

(1S,2S,4R,7S,8R,9S,11S,12R,13E,16S,17E,21S,22R,24R,25R,28R,29R,32S)-24-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11,32-dihydroxy-7-(1H-indol-3-ylmethyl)-9,16,18,25,29-pentamethyl-10-methylidene-6-azaoctacyclo[20.13.2.0^{2,21}.0^{4,8}.0^{4,12}.0^{25,37}.0^{28,36}.0^{29,34}]heptatriaconta-13,17,34,36-tetraene-3,5,19,20-tetrone

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@]4([H])C(=C13)[C@@]([H])(C=C1C[C@@H](O)CC[C@]41C)[C@H]1[C@H]2C(=O)C(=O)\C(C)=C\[C@@H](C)C\C=C\[C@H]2[C@H](O)C(=C)[C@@H](C)[C@@]3([H])[C@H](CC4=CNC5=CC=CC=C45)NC(=O)[C@@]23C1=O

InChI Identifier

InChI=1S/C60H76N2O6/c1-30(2)32(4)18-19-33(5)45-28-42-49-50(41-27-38-26-39(63)20-22-58(38,9)43-21-23-59(45,10)52(42)48(41)43)56(67)60-44(16-13-14-31(3)24-34(6)53(64)55(49)66)54(65)36(8)35(7)51(60)47(62-57(60)68)25-37-29-61-46-17-12-11-15-40(37)46/h11-13,15-19,24,27,29-33,35,39,41-45,47,49-51,54,61,63,65H,8,14,20-23,25-26,28H2,1-7,9-10H3,(H,62,68)/b16-13+,19-18+,34-24+/t31-,32-,33+,35+,39-,41+,42+,43-,44-,45+,47-,49-,50-,51-,54+,58-,59+,60+/m0/s1

InChI Key

WISOSGXWGCTSAB-BSCBPHCBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	Not Available	Hebei University	Not Available	2025-07-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.24	ChemAxon
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	274.1 m³·mol⁻¹	ChemAxon
Polarizability	106.27 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chalasoergodimer C (NP0351260)

MOL for NP0351260 (Chalasoergodimer C)

3D MOL for NP0351260 (Chalasoergodimer C)

3D SDF for NP0351260 (Chalasoergodimer C)

3D-SDF for NP0351260 (Chalasoergodimer C)

PDB for NP0351260 (Chalasoergodimer C)

3D PDB for NP0351260 (Chalasoergodimer C)

SMILES for NP0351260 (Chalasoergodimer C)

INCHI for NP0351260 (Chalasoergodimer C)

Structure for NP0351260 (Chalasoergodimer C)

3D Structure for NP0351260 (Chalasoergodimer C)