NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate (NP0313450)

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Record Information

Version

2.0

Created at

2022-09-11 11:00:10 UTC

Updated at

2022-09-11 11:00:10 UTC

NP-MRD ID

NP0313450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate

Description

(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate is found in Actaea vaginata. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213002D          

 47 54  0  0  1  0            999 V2000
   -3.7936   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -3.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -2.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232   -3.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6915   -3.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -1.6633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2180   -0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9738   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6208   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4443    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -0.6247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1664    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6746   -1.5607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9427   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0653   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.4130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1626   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0606   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -1.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -1.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3042   -2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482   -0.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6801   -0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.4476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2806   -2.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8650   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 37 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 10 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
  -11.0053    2.1440   -2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    2.0863   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.0912   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4552    0.8388   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295    0.6119   -0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8785   -0.2082    1.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3493    0.2914    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278   -1.6130    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -1.6555    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376   -0.5387    0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1363   -0.9493   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -0.3893    0.5662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3109   -1.5575    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -1.3013    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.9251    0.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6464   -1.9966   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -1.0520    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9582   -1.6427    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -1.5499    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -1.0076    0.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1971   -2.0819   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.4186    0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5354    0.9646    0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3541    0.8917   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.2159    0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    1.1132    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.1325   -0.5780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889    1.2173   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.8625   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.3553   -0.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2031    0.3217   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    1.7741   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.2438   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    1.1904   -0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    1.1231    0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9339   -0.3562    0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9593   -0.6473   -0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    0.4024   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301    0.3021    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    0.5646   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    1.6650   -0.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8849    2.4120   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -1.1620    0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8770   -2.5344    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187   -0.0421   -0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5502    0.7871   -1.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7024    1.7346   -3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2783    3.2206   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0986    1.6077    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847   -0.2723    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0295    0.7201    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7388   -2.2036    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7360   -2.1060    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8765   -1.7980    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.2300    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7307   -3.0375   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -2.0047   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -2.7318    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -1.2001    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -0.9208    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4021   -3.0493   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -2.2296   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -0.2251    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.7759    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.2168   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.8880   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.0339    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    0.9862    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    2.1759    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.5679   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.7519   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.7909    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.1648   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    1.8097   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    1.1308    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    1.8949    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3685   -0.8387   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.9603   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.5520   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    1.1896    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -0.5794    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750    0.7980    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -0.7802    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749    0.7619    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -0.4510   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318    1.2004   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5158    1.0748   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    2.3136    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6455    3.3421   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -1.1451   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 51  1  1
  1 48  1  0
  1 49  1  0
  1 50  1  0
 46104  1  6
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 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
M  END


  Mrv1652309112213002D          

 47 54  0  0  1  0            999 V2000
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   -1.7783   -2.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3232   -3.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6915   -3.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -1.6633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7973   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6208   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4443    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -0.6247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1664    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6746   -1.5607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9427   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0653   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.4130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1626   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0606   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -1.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -1.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3042   -2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482   -0.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6801   -0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.4476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2806   -2.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8650   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 37 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 10 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0313450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](OC(C)=O)[C@H]1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1

> <INCHI_KEY>
MVIAJPFXHIHAHF-PEGITKEESA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.72591008651938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate

> <JCHEM_LOGP>
3.4609530973333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211184500585643

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.118838831241424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5413667356444583

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
168.66870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.081  -6.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.544  -6.048   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.695  -7.332   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.857  -4.670   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.319  -4.576   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.470  -5.861   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.158  -7.239   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.933  -5.767   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.245  -4.389   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.095  -3.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.407  -1.727   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.130  -1.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.818  -0.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.355  -0.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.205  -1.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.892  -0.069   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.742  -1.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.429   0.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.966   0.118   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.816  -1.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.644   0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.339  -1.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.593  -2.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.226  -3.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.128  -2.544   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.589  -3.986   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.591  -2.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.904  -4.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.366  -4.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.517  -2.824   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.980  -2.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.019  -4.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.726  -3.812   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.035  -3.453   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.224  -2.474   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.635  -3.958   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.970  -0.955   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.336  -0.244   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.434  -1.324   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.393  -0.119   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.733  -2.152   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.747  -2.702   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.457  -4.068   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.528  -0.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.274   1.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.632  -3.198   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.481  -1.914   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   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   17   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15   31                                                  
CONECT   31   30   12   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   35   43                                                  
CONECT   43   42                                                            
CONECT   44   37   22   45                                                  
CONECT   45   44                                                            
CONECT   46   10    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0,.0,.0,.0,.0,]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](OC(C)=O)[C@H]1O)C5(C)C

InChI Identifier

InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1

InChI Key

MVIAJPFXHIHAHF-PEGITKEESA-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
Actaea vaginata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
23-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Furopyran
Pyran
Monosaccharide
Oxane
Furan
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.46	ChemAxon
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.67 m³·mol⁻¹	ChemAxon
Polarizability	74.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162900972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate (NP0313450)

MOL for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

3D MOL for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

3D SDF for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

3D-SDF for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

PDB for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

3D PDB for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

SMILES for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

INCHI for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

Structure for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)

3D Structure for NP0313450 ((2s,3r,4s,5r)-2-{[(1s,2s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}-3,5-dihydroxyoxan-4-yl acetate)