NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate (NP0176952)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 14:42:18 UTC

Updated at

2022-09-03 14:42:19 UTC

NP-MRD ID

NP0176952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate is found in Catharanthus roseus. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216422D          

 47 52  0  0  1  0            999 V2000
   -4.5350   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7565   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -8.0192   -0.9480    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -1.7445    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -1.2784    1.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9382   -1.4742    3.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.2170    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.6724    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6097   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1532    0.5449    0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4063    1.7956   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    1.7069   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    0.7299   -2.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3496    1.3031   -3.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    1.7944   -4.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    2.4603   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.1840   -3.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.1845   -3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -1.4174   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -0.1536   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4398    0.3975   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.2170   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    1.4910    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    2.0297    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.1937    1.9167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8992    0.0167    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.3756    2.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1881    0.2160    1.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -0.1829    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    0.8305    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.5367   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    1.5615   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2509   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517    2.3475   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6548   -0.0666   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -1.0958   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -2.5089   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739   -0.7808   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415   -1.7900   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -1.4922    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -2.5184    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -3.8478    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.1422    3.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8027   -0.7003    4.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.3470    3.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985    1.7990    4.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    2.0493    2.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7801    3.2120    3.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    0.1651    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9170   -1.5781    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -0.7084    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -0.0508    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -1.7488   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308   -2.8191    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -2.4552    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -0.6328    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -1.5810    3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.7434    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -3.0777    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.1220    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.4726    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.0237   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.7652    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    2.6767    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.1041    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.7598   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    1.5477   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.0109   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    1.1487   -4.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    2.8116   -4.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    1.7884   -5.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.1370   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    3.0861   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    2.0440   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.1950   -4.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.2672   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -1.9176   -3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -1.4205   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.7820   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -2.2605   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    2.3661    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    3.0079    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.9509    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.4726    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    1.8698    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    2.5665   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    3.3128   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760    2.3460   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    2.1366   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746   -0.3331   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.1483   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -2.9472   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2668   -2.5838   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -2.8299   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -4.5787    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -4.0312   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -4.1133    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -0.6358    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -0.8359    4.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    1.5838    4.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    2.2077    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    2.3582    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    3.9946    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    0.6091    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    0.7283    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 38 37  1  0
 37 36  2  0
 36 34  1  0
 34 35  1  0
 34 33  2  0
 33 31  1  0
 31 32  1  0
 31 30  2  0
 30 29  1  0
 29 28  2  0
 25 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  8 47  1  0
 47  3  1  0
 18  7  1  0
 45 23  1  0
 18 11  1  0
 28 27  1  0
 29 36  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  6
  8 61  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  6
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  1
 25 82  1  1
 40 93  1  0
 40 94  1  0
 40 95  1  0
 37 92  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 33 88  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 30 84  1  0
 28 83  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  1
 44 99  1  0
 45100  1  6
 46101  1  0
 47102  1  0
 47103  1  0
M  END


  Mrv1652309032216422D          

 47 52  0  0  1  0            999 V2000
   -4.5350   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7565   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C(=O)OC[C@H]2O[C@@H](OC3=C(OC)C=C4C(C)=CC(C)=CC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O8/c1-8-38(6)15-12-27-24(20-38)10-11-31-37(4,5)13-9-14-39(27,31)36(43)45-21-30-32(40)33(41)34(42)35(47-30)46-29-18-25-17-22(2)16-23(3)26(25)19-28(29)44-7/h16-19,24,27,30-35,40-42H,8-15,20-21H2,1-7H3/t24-,27-,30+,31-,32+,33-,34+,35+,38-,39-/m0/s1

> <INCHI_KEY>
NXJZBMCVJSZPES-PHIUHCAQSA-N

> <FORMULA>
C39H56O8

> <MOLECULAR_WEIGHT>
652.869

> <EXACT_MASS>
652.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.12441630837884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate

> <JCHEM_LOGP>
7.701483841999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.210650194503526

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201581258431496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491031229390947

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
179.12759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-decahydro-2H-phenanthrene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.465  -4.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.992  -2.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.012  -2.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.862   6.837   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.852   5.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.763   1.064   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   47                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    7   11   19                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   27   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   23   46                                                  
CONECT   46   45                                                            
CONECT   47    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4BS,7S,8as,10as)-7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylic acid	Generator

Chemical Formula

C₃₉H₅₆O₈

Average Mass

652.8690 Da

Monoisotopic Mass

652.39752 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-tetradecahydrophenanthrene-4a-carboxylate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-decahydro-2H-phenanthrene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C(=O)OC[C@H]2O[C@@H](OC3=C(OC)C=C4C(C)=CC(C)=CC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)C1

InChI Identifier

InChI=1S/C39H56O8/c1-8-38(6)15-12-27-24(20-38)10-11-31-37(4,5)13-9-14-39(27,31)36(43)45-21-30-32(40)33(41)34(42)35(47-30)46-29-18-25-17-22(2)16-23(3)26(25)19-28(29)44-7/h16-19,24,27,30-35,40-42H,8-15,20-21H2,1-7H3/t24-,27-,30+,31-,32+,33-,34+,35+,38-,39-/m0/s1

InChI Key

NXJZBMCVJSZPES-PHIUHCAQSA-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
Catharanthus roseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Saccharolipid
Phenolic glycoside
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Naphthalene
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	7.7	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.13 m³·mol⁻¹	ChemAxon
Polarizability	74.12 Å³	ChemAxon
Number of Rings	6	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

163025450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate (NP0176952)

MOL for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

3D MOL for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

3D SDF for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

3D-SDF for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

PDB for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

3D PDB for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

SMILES for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

INCHI for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

Structure for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)

3D Structure for NP0176952 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxy]oxan-2-yl]methyl (4as,4bs,7s,8as,10as)-7-ethyl-1,1,7-trimethyl-decahydro-2h-phenanthrene-4a-carboxylate)