NP-MRD: Showing NP-Card for (3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0239929)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 23:36:57 UTC

Updated at

2022-09-06 23:36:57 UTC

NP-MRD ID

NP0239929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Description

Dianthin G belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one is found in Dianthus superbus. (3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one was first documented in 2016 (PMID: 27264279). Based on a literature review very few articles have been published on Dianthin G (PMID: 32737770).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201362D          

 45 47  0  0  1  0            999 V2000
    9.4861   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -5.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -5.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  4  0  0  0
M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
   -5.0101   -0.8558   -2.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.7000   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102   -0.5207   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    0.4835   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    0.5307    0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0911    1.5110    1.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    2.4547    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.5339    2.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    3.7893    1.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0209    3.8047   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    5.2260   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    5.7778    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    4.4956    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    3.9789    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    4.6869    2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.6881    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    2.9508   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    2.1832   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    2.5357   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.8106    0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5773    0.8469    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.2563    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.2817    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    0.6488   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    1.9687   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.9435   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    2.5736    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -0.0667   -1.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.1908   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -1.7189   -2.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.1093   -0.5795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1854   -3.4968   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -3.4213   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -3.0190    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -4.7733   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -2.1401   -1.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -2.2443   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.2201   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -2.3891    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0190   -3.8215    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2676   -4.1919   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -4.6876    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.4094    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8037    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -1.1568    2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.0558   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.2325   -3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.6383   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -1.6036   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    0.5011   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865   -0.9074    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -1.1920   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060    1.3600   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.2919   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.5439    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    3.1637    3.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    4.4157    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    3.1276   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    3.6469   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    5.8158   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    5.2306   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    6.4534    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    6.2013    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    2.1648    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    1.9804    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    3.5436   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.5888    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.5561    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.1571    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -0.7868    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -0.0961   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    2.2619   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    3.9902   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    3.3514    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.4537   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.8362    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -3.7556   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -4.2262   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -2.7038   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -2.4128    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -2.4804    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -3.9506    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -5.3497    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -5.3440   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -4.6423   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -2.9517   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.3008    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.9181    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -3.7242   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -5.2917   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -3.7910    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -5.3299    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -1.1925    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 43  1  0
 43 44  2  0
 44 45  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 44  5  1  0
 13  9  1  0
 27 22  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  8 56  1  0
  9 57  1  1
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 16 64  1  0
 16 65  1  0
 19 66  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  1
 45 93  1  0
 40 88  1  1
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
M  END


  Mrv1652309072201362D          

 45 47  0  0  1  0            999 V2000
    9.4861   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -5.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -5.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0239929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N6O7/c1-18(2)14-22-29(42)34-24(16-21-10-7-6-8-11-21)28(41)33-17-26(40)38-13-9-12-25(38)31(44)35-23(15-19(3)4)30(43)37-27(20(5)39)32(45)36-22/h6-8,10-11,18-20,22-25,27,39H,9,12-17H2,1-5H3,(H,33,41)(H,34,42)(H,35,44)(H,36,45)(H,37,43)/t20-,22+,23+,24+,25+,27+/m1/s1

> <INCHI_KEY>
ADZVRSJEKODECI-BJZXBKFHSA-N

> <FORMULA>
C32H48N6O7

> <MOLECULAR_WEIGHT>
628.771

> <EXACT_MASS>
628.35844791

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.09648238816744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

> <JCHEM_LOGP>
-0.9817956369246378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6232813880587766

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.170130582153558

> <JCHEM_PKA_STRONGEST_BASIC>
13.707170512066345

> <JCHEM_POLAR_SURFACE_AREA>
203.48999999999998

> <JCHEM_REFRACTIVITY>
167.51679999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      17.707  -5.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.971  -3.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.086   3.864   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.439   2.608   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.469   3.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.194   5.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.379   6.375   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.733   5.120   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.737  -4.288   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.179  -8.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.993  -9.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.268 -10.876   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.729 -10.927   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.915  -9.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.640  -8.261   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44                                                       
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈N₆O₇

Average Mass

628.7710 Da

Monoisotopic Mass

628.35845 Da

IUPAC Name

(3S,6S,9S,12S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Traditional Name

(3S,6S,9S,12S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C1O)[C@@H](C)O

InChI Identifier

InChI=1S/C32H48N6O7/c1-18(2)14-22-29(42)34-24(16-21-10-7-6-8-11-21)28(41)33-17-26(40)38-13-9-12-25(38)31(44)35-23(15-19(3)4)30(43)37-27(20(5)39)32(45)36-22/h6-8,10-11,18-20,22-25,27,39H,9,12-17H2,1-5H3,(H,33,41)(H,34,42)(H,35,44)(H,36,45)(H,37,43)/t20-,22+,23+,24+,25+,27+/m1/s1

InChI Key

ADZVRSJEKODECI-BJZXBKFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dianthus superbus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.98	ChemAxon
pKa (Strongest Acidic)	-8.2	ChemAxon
pKa (Strongest Basic)	13.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.52 m³·mol⁻¹	ChemAxon
Polarizability	68.1 Å³	ChemAxon
Number of Rings	3	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

28289726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57328762

PDB ID

Not Available

ChEBI ID

188874

Good Scents ID

Not Available

References

General References

Qazi RE, Naeem N, Khan I, Qadeer Q, Shaheen F, Salim A: Effect of a dianthin G analogue in the differentiation of rat bone marrow mesenchymal stem cells into cardiomyocytes. Mol Cell Biochem. 2020 Dec;475(1-2):27-39. doi: 10.1007/s11010-020-03855-y. Epub 2020 Jul 31. [PubMed:32737770 ]
Amso Z, Kowalczyk R, Park YE, Watson M, Lin JM, Musson DS, Cornish J, Brimble MA: Synthesis and in vitro bone cell activity of analogues of the cyclohexapeptide dianthin G. Org Biomol Chem. 2016 Jul 14;14(26):6231-43. doi: 10.1039/c6ob00983b. Epub 2016 Jun 6. [PubMed:27264279 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0239929)

MOL for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D MOL for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D SDF for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D-SDF for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

PDB for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D PDB for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

SMILES for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

INCHI for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

Structure for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D Structure for NP0239929 ((3s,6s,9s,12s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3,9-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)