NP-MRD: Showing NP-Card for yunnanterpene A (NP0043384)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:24 UTC

Updated at

2021-06-30 00:19:02 UTC

NP-MRD ID

NP0043384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yunnanterpene A

Provided By

JEOL Database JEOL Logo

Description

(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxolane]-18-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. yunnanterpene A is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). Based on a literature review very few articles have been published on (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxolane]-18-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

 82 88  0  0  0  0            999 V2000
    1.7613    3.5978    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.0798    3.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691    1.7214    3.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5475    0.1994    3.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9059   -0.1411    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.1961    4.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1217   -1.6712    5.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5029   -2.2904    6.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6810    4.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.3879    5.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    0.4652    6.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.5152    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.1542    1.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5989   -0.7439    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5513    0.2030    0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2333    0.8907   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5051   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5967   -1.4082   -1.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9108   -2.1108   -1.9736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0903   -2.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3146   -1.7022   -2.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1244   -2.7313   -4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -2.3990   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.5591   -3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -0.6586   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    0.6862   -2.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9328    1.2087   -2.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1024    0.1184   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5653    2.3565    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    3.0677    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7005    1.4939    1.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4151    4.0965    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    3.9869    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    3.8920    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.6390    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2216    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.1213    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.7708    4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.9897    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6157    6.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -3.2137    6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5658    6.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -2.2691    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.5893    5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.1133    6.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.3319    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.5454    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.2447   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0797    1.5246   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.1888    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8359   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.1636   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -2.6494   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.8602   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6699   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -3.6131   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.2915   -4.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -3.0901   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -1.7222   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -2.7812   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.2496   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    0.4443   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.4520   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    2.0829   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    1.5524   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.6339    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -1.0487    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.3925   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4914   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.0767    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    3.8668    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6867    1.1544    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.2115    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 34 15  1  0  0  0  0
 24 21  1  0  0  0  0
 21 20  1  0  0  0  0
 28 27  1  6  0  0  0
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 28 20  1  0  0  0  0
  7 10  1  0  0  0  0
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 26 24  1  0  0  0  0
 36  2  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  6  0  0  0
  4  5  1  0  0  0  0
 28 30  1  0  0  0  0
 21 22  1  6  0  0  0
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 19 18  1  0  0  0  0
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 15 16  1  6  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  6  0  0  0
 17 15  1  0  0  0  0
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  6 43  1  0  0  0  0
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M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    1.7613    3.5978    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.0798    3.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691    1.7214    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.1994    3.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9059   -0.1411    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.1961    4.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -1.6712    5.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5029   -2.2904    6.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6810    4.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.3879    5.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    0.4652    6.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.5152    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.1542    1.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5989   -0.7439    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.2030    0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2333    0.8907   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5051   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5967   -1.4082   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -2.1108   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0903   -2.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3146   -1.7022   -2.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1244   -2.7313   -4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -2.3990   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.5591   -3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -0.6586   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    0.6862   -2.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.2087   -2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    0.1184   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2757   -0.0492   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    0.4810   -0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6525    1.9725   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    2.3565    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    3.0677    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.1636    1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5442    0.4784    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    1.4939    1.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4151    4.0965    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    3.9869    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    3.8920    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.6390    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2216    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.1213    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.7708    4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.9897    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6157    6.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -3.2137    6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5658    6.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -2.2691    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3840    0.1133    6.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.3319    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.5454    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.2447   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5095   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.1427   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.5246   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.1888    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8359   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.1636   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -2.6494   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.8602   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6699   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -3.6131   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.2915   -4.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -3.0901   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -1.7222   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -2.7812   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.2496   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    0.4443   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.4520   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    2.0829   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    1.5524   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.6339    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -1.0487    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.3925   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4914   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.0767    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    3.8668    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.4129    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.1784    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.1544    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.2115    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 34 15  1  0
 24 21  1  0
 21 20  1  0
 28 27  1  6
 15 14  1  0
 14 13  1  0
 36 34  1  0
 36 13  1  0
 28 20  1  0
  7 10  1  0
 10  4  1  0
 26 24  1  0
 36  2  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
  4 12  1  6
  4  5  1  0
 28 30  1  0
 21 22  1  6
 20 19  1  0
 21 23  1  0
 19 18  1  0
 24 25  2  0
 18 17  1  0
 30 29  1  1
 28 29  1  0
 30 17  1  0
 32 33  1  0
 15 16  1  6
  5  6  1  0
  2  1  1  0
  6  7  1  0
 10 11  1  0
 26 27  1  0
  7  8  1  0
 30 31  1  0
  7  9  1  6
 17 15  1  0
 36 82  1  6
 34 32  1  0
 34 35  1  1
  6 43  1  0
  6 44  1  0
 10 49  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 20 62  1  6
 19 60  1  0
 19 61  1  0
 18 58  1  0
 18 59  1  0
 17 57  1  1
 32 77  1  6
 31 75  1  0
 31 76  1  0
 14 52  1  0
 14 53  1  0
 13 51  1  6
  3 41  1  0
  3 42  1  0
  2 40  1  1
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 29 73  1  0
 29 74  1  0
 33 78  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 50  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv1652306212102483D          

 82 88  0  0  0  0            999 V2000
    1.7613    3.5978    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.0798    3.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691    1.7214    3.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5475    0.1994    3.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9059   -0.1411    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.1961    4.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1217   -1.6712    5.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5029   -2.2904    6.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6810    4.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.3879    5.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    0.4652    6.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -0.5152    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.1542    1.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5989   -0.7439    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5513    0.2030    0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2333    0.8907   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.5051   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5967   -1.4082   -1.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9108   -2.1108   -1.9736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0903   -2.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3146   -1.7022   -2.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1244   -2.7313   -4.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -2.3990   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -0.5591   -3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -0.6586   -4.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    0.6862   -2.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9328    1.2087   -2.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1024    0.1184   -1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2757   -0.0492   -0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9443    0.4810   -0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6525    1.9725   -0.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5653    2.3565    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    3.0677    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.1636    1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5442    0.4784    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    1.4939    1.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4151    4.0965    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    3.9869    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    3.8920    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.6390    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2216    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.1213    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.7708    4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.9897    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6157    6.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -3.2137    6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5658    6.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -2.2691    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.5893    5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.1133    6.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.3319    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.5454    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.2447   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5095   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.1427   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.5246   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.1888    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8359   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.1636   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -2.6494   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.8602   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6699   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -3.6131   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.2915   -4.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -3.0901   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -1.7222   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -2.7812   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.2496   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    0.4443   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.4520   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    2.0829   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    1.5524   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.6339    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -1.0487    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.3925   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4914   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.0767    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    3.8668    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.4129    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.1784    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.1544    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.2115    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 34 15  1  0  0  0  0
 24 21  1  0  0  0  0
 21 20  1  0  0  0  0
 28 27  1  6  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 36 34  1  0  0  0  0
 36 13  1  0  0  0  0
 28 20  1  0  0  0  0
  7 10  1  0  0  0  0
 10  4  1  0  0  0  0
 26 24  1  0  0  0  0
 36  2  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  6  0  0  0
  4  5  1  0  0  0  0
 28 30  1  0  0  0  0
 21 22  1  6  0  0  0
 20 19  1  0  0  0  0
 21 23  1  0  0  0  0
 19 18  1  0  0  0  0
 24 25  2  0  0  0  0
 18 17  1  0  0  0  0
 30 29  1  1  0  0  0
 28 29  1  0  0  0  0
 30 17  1  0  0  0  0
 32 33  1  0  0  0  0
 15 16  1  6  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
  7  9  1  6  0  0  0
 17 15  1  0  0  0  0
 36 82  1  6  0  0  0
 34 32  1  0  0  0  0
 34 35  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 10 49  1  1  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 20 62  1  6  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 57  1  1  0  0  0
 32 77  1  6  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 51  1  6  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  1  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 33 78  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 11 50  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C(=O)C5(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-16-11-30(23(33)26(5,34)15-35-30)36-17-12-25(4)19-8-7-18-24(2,3)20(31)9-10-28(18)14-29(19,28)13-21(32)27(25,6)22(16)17/h16-19,21-23,32-34H,7-15H2,1-6H3/t16-,17+,18+,19+,21-,22+,23-,25+,26+,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
PZRFQHVFJBAPPW-KXXVRQPOSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.301086838667075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-18-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.214383473666665

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.897390612779468

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099408989512145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.946661969909118

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
134.12919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    1.7613    3.5978    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.0798    3.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691    1.7214    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.1994    3.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9059   -0.1411    3.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.1961    4.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -1.6712    5.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5029   -2.2904    6.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6810    4.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6525    1.9725   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    2.3565    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    3.0677    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.1636    1.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5442    0.4784    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    1.4939    1.7261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4151    4.0965    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7336    3.8920    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.6390    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.2216    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.1213    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.7708    4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -1.9897    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6157    6.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -3.2137    6.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5658    6.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -2.2691    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.5893    5.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.1133    6.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.3319    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.5454    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.2447   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.5095   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.1427   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.5246   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.1888    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.8359   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.1636   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -2.6494   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.8602   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6699   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -3.6131   -3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.2915   -4.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -3.0901   -4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -1.7222   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -2.7812   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -3.2496   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    0.4443   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    1.4520   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    2.0829   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    1.5524   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.6339    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -1.0487    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.3925   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4914   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.0767    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    3.8668    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.4129    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.1784    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    1.1544    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.2115    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 34 15  1  0
 24 21  1  0
 21 20  1  0
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 15 14  1  0
 14 13  1  0
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 36 13  1  0
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 36  2  1  0
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  4 12  1  6
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 19 18  1  0
 24 25  2  0
 18 17  1  0
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 15 16  1  6
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  2  1  1  0
  6  7  1  0
 10 11  1  0
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  7  8  1  0
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 34 35  1  1
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 10 49  1  1
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 14 52  1  0
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  3 42  1  0
  2 40  1  1
 22 63  1  0
 22 64  1  0
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 23 66  1  0
 23 67  1  0
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 29 73  1  0
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 33 78  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 50  1  0
  8 45  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.761   3.598   3.180  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.937   2.080   3.139  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.369   1.721   3.563  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.547   0.199   3.669  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.906  -0.141   3.335  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.340  -1.196   4.214  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.122  -1.671   5.006  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.503  -2.290   6.343  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.416  -2.681   4.266  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.289  -0.388   5.084  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.747   0.465   6.137  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.680  -0.515   2.769  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.472   0.154   1.532  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.599  -0.744   0.637  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.551   0.203   0.020  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.233   0.891  -1.204  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.759  -0.505  -0.414  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.597  -1.408  -1.644  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.911  -2.111  -1.974  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.938  -1.090  -2.482  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.315  -1.702  -2.895  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.124  -2.731  -4.029  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.058  -2.399  -1.745  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.206  -0.559  -3.416  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.875  -0.659  -4.447  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.314   0.686  -2.565  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.933   1.209  -2.206  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.102   0.118  -1.545  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.276  -0.049  -0.058  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.944   0.481  -0.570  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.653   1.972  -0.343  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.565   2.357   0.691  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.183   3.068   1.766  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.249   1.164   1.231  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.544   0.478   2.388  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.700   1.494   1.726  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.415   4.096   2.457  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.007   3.987   4.175  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.734   3.892   2.967  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.259   1.639   3.876  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.643   2.222   4.499  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.074   2.121   2.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.114  -0.771   4.862  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.782  -1.990   3.604  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.106  -1.616   6.959  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.074  -3.214   6.192  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.606  -2.566   6.909  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.127  -2.269   3.423  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.222  -0.589   5.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.384   0.113   6.969  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.440   0.332   1.047  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.131  -1.545   1.221  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.211  -1.245  -0.122  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.545   1.510  -1.783  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.639   0.143  -1.895  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.080   1.525  -0.929  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.029  -1.189   0.403  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.277  -0.836  -2.522  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.174  -2.164  -1.450  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.276  -2.649  -1.093  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.708  -2.860  -2.746  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.502  -0.670  -3.403  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.570  -3.613  -3.692  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.586  -2.292  -4.876  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.088  -3.090  -4.410  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.271  -1.722  -0.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.028  -2.781  -2.086  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.492  -3.250  -1.352  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.895   0.444  -1.669  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.864   1.452  -3.123  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.061   2.083  -1.561  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.412   1.552  -3.108  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.928   0.634   0.480  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.315  -1.049   0.363  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.364   2.393  -1.315  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.579   2.491  -0.071  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.112   3.077   0.215  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.596   3.867   1.396  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.042  -0.413   2.775  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.551   0.178   2.089  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.687   1.154   3.238  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.136   2.212   1.018  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   36    3    1   40                                             
CONECT    3    4    2   41   42                                             
CONECT    4   10    3   12    5                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   43   44                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   48                                                       
CONECT   10    7    4   11   49                                             
CONECT   11   10   50                                                       
CONECT   12   13    4                                                       
CONECT   13   14   36   12   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   34   14   16   17                                             
CONECT   16   15   54   55   56                                             
CONECT   17   18   30   15   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   21   28   19   62                                             
CONECT   21   24   20   22   23                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66   67   68                                             
CONECT   24   21   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   69   70                                             
CONECT   27   28   26   71   72                                             
CONECT   28   27   20   30   29                                             
CONECT   29   30   28   73   74                                             
CONECT   30   28   29   17   31                                             
CONECT   31   32   30   75   76                                             
CONECT   32   31   33   34   77                                             
CONECT   33   32   78                                                       
CONECT   34   15   36   32   35                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   13    2   82                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
    1.7613    3.5978    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.0798    3.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3691    1.7214    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.1994    3.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1217   -1.6712    5.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5029   -2.2904    6.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6810    4.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-18-one

Traditional Name

(1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,21R)-3,3',4'-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-18-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C(=O)C5(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O6/c1-16-11-30(23(33)26(5,34)15-35-30)36-17-12-25(4)19-8-7-18-24(2,3)20(31)9-10-28(18)14-29(19,28)13-21(32)27(25,6)22(16)17/h16-19,21-23,32-34H,7-15H2,1-6H3/t16-,17+,18+,19+,21-,22+,23-,25+,26+,27-,28-,29+,30+/m1/s1

InChI Key

PZRFQHVFJBAPPW-KXXVRQPOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea yunnanensis	JEOL database	Nian, Y., et al, J. Nat. Prod. 76, 896 (2013)

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
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	2.62	ALOGPS
logP	3.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.13 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	7	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

58826919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2013). Nian, Y., et al, J. Nat. Prod. 76, 896 (2013). J. Nat. Prod..

Showing NP-Card for yunnanterpene A (NP0043384)

MOL for NP0043384 (yunnanterpene A)

3D MOL for NP0043384 (yunnanterpene A)

3D SDF for NP0043384 (yunnanterpene A)

3D-SDF for NP0043384 (yunnanterpene A)

PDB for NP0043384 (yunnanterpene A)

3D PDB for NP0043384 (yunnanterpene A)

SMILES for NP0043384 (yunnanterpene A)

INCHI for NP0043384 (yunnanterpene A)

Structure for NP0043384 (yunnanterpene A)

3D Structure for NP0043384 (yunnanterpene A)