NP-MRD: Showing NP-Card for (3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate (NP0243995)

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Record Information

Version

2.0

Created at

2022-09-07 04:40:14 UTC

Updated at

2022-09-07 04:40:15 UTC

NP-MRD ID

NP0243995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate

Description

(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]heptan-4-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on (3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]heptan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206402D          

 48 52  0  0  1  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 36  1  1  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 18 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -6.0662   -0.7607   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -0.9238   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.4455   -1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -0.5156    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.5786    1.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0073    0.7694    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.8368    0.9145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3411    3.0571    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.4794    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1427    2.4793   -1.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5779    3.7464   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    4.4837   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    5.8317   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    3.9882   -2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.5826   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2377   -0.8365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7039    0.2197   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.1930   -0.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1583    0.9961   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -0.3201   -1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9727   -1.3014   -2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -1.9207   -3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.9515   -3.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.5677   -4.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.7042   -0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0989   -0.5469   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    0.8095   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -1.1233   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.4347    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9233   -0.9916    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.7748    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820   -1.1995    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878   -2.9453    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.2586    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -1.2851    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -0.1967    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0887    1.1294    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    0.4976    0.6024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7770    0.0040    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.0118    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.3001    0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4663    2.3703    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -1.5278    2.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8226   -1.5303    3.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861   -2.9247    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -3.0142    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -3.5347    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -3.6698    2.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326    0.0706   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -0.5535   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6510   -1.6909   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.9799    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.6046    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    1.0886    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    2.1129    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    4.0303    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.9331    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    3.1131    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.4697   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.2035   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    5.9518   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    6.5892   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    6.0413    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    3.3599   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    2.6173   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    0.3075   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.8217   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.4598   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    2.3090   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.1399   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.7584   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -0.2082   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -3.8736   -4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -3.2380   -3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.6507   -4.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.8433   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.9968    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.7950   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.6278   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.0341   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -2.1978   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -0.5246   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -2.4781    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7936   -1.6088    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   -0.1122    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0137   -1.4011    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -2.0836    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.3016    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.9655    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -2.2542    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.2907    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    2.0329    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.0515    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.6012    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.0578    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.8947    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    3.3338    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    2.6062    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    2.0179    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -1.1425    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -1.7425    4.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -2.0646    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571   -3.7322    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -3.3782   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -3.7171   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -4.5663    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -2.9977    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -4.3484    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
  7  9  1  0
  9 10  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 36  1  0
 36 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 36 35  1  0
 35 34  1  0
 34 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 26  1  0
 26 27  1  0
 26 28  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 41  9  1  0
 41 16  1  0
 38 18  1  0
 26 25  1  0
 38 36  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  6
  6 53  1  0
  6 54  1  0
  5 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
 43100  1  1
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
  9 59  1  6
 10 60  1  6
 15 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  1
 19 70  1  0
 19 71  1  0
 20 72  1  6
 23 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  1
 37 91  1  0
 37 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 35 89  1  0
 35 90  1  0
 34 87  1  0
 34 88  1  0
 29 83  1  6
 32 84  1  0
 32 85  1  0
 32 86  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
M  END


  Mrv1652309072206402D          

 48 52  0  0  1  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 36  1  1  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 18 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
  5 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(C)=O)C4(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O10/c1-20(16-26(46-22(3)40)32(43)34(8,9)44)30-27(47-23(4)41)18-36(11)28-17-25(45-21(2)39)31-33(6,7)29(48-24(5)42)12-13-38(31)19-37(28,38)15-14-35(30,36)10/h20,25-32,43-44H,12-19H2,1-11H3/t20-,25+,26+,27+,28+,29+,30+,31+,32+,35-,36+,37+,38-/m1/s1

> <INCHI_KEY>
INVKKQHVQYJZSI-XXRCELBGSA-N

> <FORMULA>
C38H60O10

> <MOLECULAR_WEIGHT>
676.888

> <EXACT_MASS>
676.418648132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.43712763371775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-4-yl acetate

> <JCHEM_LOGP>
3.479292009000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097436158029442

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.034123919595284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.126034750639252

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
175.53330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.847   3.482   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.212   6.125   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.866   0.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.241  -0.397   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.122  -1.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.638  -1.629   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.599  -3.349   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.106   7.762   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.580   7.972   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.051   8.977   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.267   8.032   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.835   9.923   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.996  10.193   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   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   41                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18   41                                             
CONECT   17   16                                                            
CONECT   18   16   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   36                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   25   37   38                                             
CONECT   37   36   38                                                       
CONECT   38   37   18   36   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    9   16   42                                             
CONECT   42   41                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S,6R)-2,3-Dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]heptan-4-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₀

Average Mass

676.8880 Da

Monoisotopic Mass

676.41865 Da

IUPAC Name

(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-4-yl acetate

Traditional Name

(3S,4S,6R)-2,3-dihydroxy-2-methyl-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptan-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(C)=O)C4(C)C)OC(C)=O

InChI Identifier

InChI=1S/C38H60O10/c1-20(16-26(46-22(3)40)32(43)34(8,9)44)30-27(47-23(4)41)18-36(11)28-17-25(45-21(2)39)31-33(6,7)29(48-24(5)42)12-13-38(31)19-37(28,38)15-14-35(30,36)10/h20,25-32,43-44H,12-19H2,1-11H3/t20-,25+,26+,27+,28+,29+,30+,31+,32+,35-,36+,37+,38-/m1/s1

InChI Key

INVKKQHVQYJZSI-XXRCELBGSA-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

Not Available

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
Triterpenoid
Cycloartane-skeleton
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Tetracarboxylic acid or derivatives
Tertiary alcohol
Secondary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.48	ChemAxon
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.53 m³·mol⁻¹	ChemAxon
Polarizability	76.44 Å³	ChemAxon
Number of Rings	5	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

162970581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate (NP0243995)

MOL for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

3D MOL for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

3D SDF for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

3D-SDF for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

PDB for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

3D PDB for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

SMILES for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

INCHI for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

Structure for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)

3D Structure for NP0243995 ((3s,4s,6r)-2,3-dihydroxy-2-methyl-6-[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptan-4-yl acetate)