NP-MRD: Showing NP-Card for Butyl lucidenate P (NP0011472)

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Record Information

Version

1.0

Created at

2021-01-05 21:09:01 UTC

Updated at

2021-07-15 17:09:02 UTC

NP-MRD ID

NP0011472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyl lucidenate P

Provided By

NPAtlas

Description

Butyl lucidenate P is found in Ganoderma lucidum. It was first documented in 2013 (PMID: 23357630). Based on a literature review very few articles have been published on butyl (4R)-4-[(2S,5S,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 91 94  0  0  0  0            999 V2000
   10.0146    1.3351    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    1.0080    0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250   -0.4383    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6854   -0.7821   -0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5562    0.0642   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.0421   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.9373   -2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.8205   -1.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2518    0.4973   -0.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6179   -0.7866   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -1.9353   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.1347    0.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065   -1.1570    1.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0925   -1.0785    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9492    3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.1926    0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7935   -2.6325    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.6628    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.2337   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.4010   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -0.7038   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.2250   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651    1.0980   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.3638   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    2.7401   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.4217   -3.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.3553    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103    1.0216    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.3868   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8845    1.7560    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.4069   -1.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9268    1.0103   -1.4821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7642    0.7468   -0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0259    1.9738    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3020    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0442   -1.6124    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420    0.0935    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -0.5522    0.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3653   -0.6451    2.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8965   -0.5947    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5152    0.4676    3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726    1.0096    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1527    2.4311    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.7858    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1976    1.6778    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.1785   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987   -1.1079    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.5713    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -1.8526   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.6779   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    0.8108   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    1.8836   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    1.3849   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.5292    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.8344   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.6422    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.7287    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.5203   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.2007   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.4181    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -2.1633    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -3.0144    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -3.2937    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.7590   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.9256   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.8028   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    3.3781   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    3.1730   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.2210    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.0889    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.8407   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.5337   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.1345    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    1.7767    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -0.6538   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.0022   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    2.1222   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    0.6471   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927    0.4486   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    2.5042   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -2.4862    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045   -1.5478    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1018   -1.6899   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.1386    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492    1.1065    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823   -0.6859    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.5679    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.6041    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.1468    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.5134    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.8440    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35 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
 27 12  1  0  0  0  0
 38 29  1  0  0  0  0
 27 16  1  0  0  0  0
 40 18  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  6  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 22 65  1  6  0  0  0
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 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
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 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
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 38 87  1  6  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  1  0  0  0
 41 91  1  0  0  0  0
M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   10.0146    1.3351    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    1.0080    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.4383    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -0.7821   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    0.0642   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.0421   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.9373   -2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.8205   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.4973   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.7866   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -1.9353   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.1347    0.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065   -1.1570    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -1.0785    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9492    3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.1926    0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7935   -2.6325    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.6628    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.2337   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.4010   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -0.7038   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.2250   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651    1.0980   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.3638   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    2.7401   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.4217   -3.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.3553    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103    1.0216    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.3868   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8845    1.7560    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.4069   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.0103   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.7468   -0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0259    1.9738    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3020    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0442   -1.6124    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420    0.0935    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -0.5522    0.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3653   -0.6451    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.5947    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5152    0.4676    3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726    1.0096    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1527    2.4311    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.7858    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1976    1.6778    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.1785   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987   -1.1079    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.5713    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -1.8526   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.6779   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    0.8108   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    1.8836   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    1.3849   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.5292    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.8344   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121543D          

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M  END
> <DATABASE_ID>
NP0011472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20-23,29,35-36H,9-17H2,1-8H3/t18-,20-,21+,22+,23+,29-,31+,32+,33+/m1/s1

> <INCHI_KEY>
KLJAWVAKODZGOX-NNFQMCRNSA-N

> <FORMULA>
C33H50O8

> <MOLECULAR_WEIGHT>
574.755

> <EXACT_MASS>
574.35056857

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.59437117635265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.246236041666666

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.654162648768505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.50663229383223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070044639374364

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
153.64380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   10.0146    1.3351    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724    1.0080    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.4383    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -0.7821   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    0.0642   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.0421   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.9373   -2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.8205   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.4973   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.7866   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -1.9353   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.1347    0.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065   -1.1570    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -1.0785    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9492    3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.1926    0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7935   -2.6325    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -0.6628    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.2337   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.4010   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -0.7038   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.2250   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651    1.0980   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.3638   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    2.7401   -3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.4217   -3.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.3553    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103    1.0216    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.3868   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8845    1.7560    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.4069   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.0103   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.7468   -0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0259    1.9738    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3020    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0442   -1.6124    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420    0.0935    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -0.5522    0.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3653   -0.6451    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.5947    2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5152    0.4676    3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726    1.0096    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1527    2.4311    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.7858    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1976    1.6778    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.1785   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987   -1.1079    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.5713    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -1.8526   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.6779   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    0.8108   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934    1.8836   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    1.3849   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.5292    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.8344   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.6422    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -2.7287    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.5203   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.2007   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.4181    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -2.1633    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -3.0144    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -3.2937    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.7590   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.9256   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.8028   -4.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    3.3781   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    3.1730   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.2210    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.0889    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.8407   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    2.5337   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.1345    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    1.7767    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -0.6538   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.0022   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    2.1222   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    0.6471   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927    0.4486   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5462    2.5042   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -2.4862    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1045   -1.5478    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1018   -1.6899   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.1386    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492    1.1065    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823   -0.6859    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.5679    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.6041    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.1468    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.5134    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.8440    3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 19 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  6
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 27 12  1  0
 38 29  1  0
 27 16  1  0
 40 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 22 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  6
 39 88  1  0
 39 89  1  0
 40 90  1  1
 41 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.015   1.335   1.729  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.072   1.008   0.590  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.625  -0.438   0.701  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.685  -0.782  -0.425  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.556   0.064  -0.355  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.506  -0.042  -1.293  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.684  -0.937  -2.160  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.342   0.821  -1.233  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.252   0.497  -0.268  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.618  -0.787  -0.482  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.585  -1.935  -0.335  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.397  -1.135   0.256  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.506  -1.157   1.760  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.093  -1.079   2.217  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.312  -0.949   3.341  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.740  -1.193   0.998  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.794  -2.632   0.530  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.094  -0.663   1.090  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.633  -0.234  -0.045  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.865  -0.401  -1.268  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.410  -0.704  -2.365  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.368  -0.225  -1.309  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.065   1.098  -1.780  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.622   1.364  -2.929  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.934   2.740  -3.410  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.021   0.422  -3.634  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.152  -0.355   0.058  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.210   1.022   0.736  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.976   0.387  -0.114  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.885   1.756   0.514  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.554   0.407  -1.480  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.927   1.010  -1.482  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.764   0.747  -0.297  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.026   1.974   0.366  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.300  -0.302   0.637  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.044  -1.612   0.322  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.842   0.094   2.024  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.853  -0.552   0.726  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.365  -0.645   2.142  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.897  -0.595   2.333  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.515   0.468   3.146  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.573   1.010   2.684  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.153   2.431   1.777  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.970   0.786   1.558  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.198   1.678   0.653  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.567   1.179  -0.384  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.499  -1.108   0.739  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.088  -0.571   1.668  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.417  -1.853  -0.340  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.222  -0.678  -1.402  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.886   0.811  -2.282  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.693   1.884  -1.135  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.575   1.385  -0.272  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.722   0.529   0.757  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.308  -0.834  -1.580  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.501  -1.642   0.196  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.137  -2.729   0.365  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.737  -2.520  -1.265  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.164  -2.201  -0.024  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.169  -0.418   2.190  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.879  -2.163   2.114  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.815  -3.014   0.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.105  -3.294   1.120  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.719  -2.759  -0.550  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.069  -0.926  -2.029  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.003   2.803  -4.506  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.050   3.378  -3.116  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.806   3.173  -2.881  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.746   1.221   1.259  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.991   1.089   1.492  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.254   1.841  -0.040  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.386   2.534  -0.127  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.848   2.135   0.624  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.324   1.777   1.551  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.686  -0.654  -1.809  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.963   1.002  -2.210  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.827   2.122  -1.665  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.417   0.647  -2.436  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.793   0.449  -0.668  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.546   2.504  -0.311  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.509  -2.486   0.698  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.104  -1.548   0.680  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.102  -1.690  -0.784  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.961   0.139   1.866  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.549   1.107   2.304  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.682  -0.686   2.766  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.636  -1.568   0.272  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.799  -1.604   2.555  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.824   0.147   2.799  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.587  -1.513   2.920  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.351   0.844   3.545  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   51   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   11   12   55                                             
CONECT   11   10   56   57   58                                             
CONECT   12   10   13   27   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   27                                             
CONECT   17   16   62   63   64                                             
CONECT   18   16   19   40                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   65                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   66   67   68                                             
CONECT   26   24                                                            
CONECT   27   22   28   12   16                                             
CONECT   28   27   69   70   71                                             
CONECT   29   19   30   31   38                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   75   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   35   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   36   37   38                                             
CONECT   36   35   81   82   83                                             
CONECT   37   35   84   85   86                                             
CONECT   38   35   39   29   87                                             
CONECT   39   38   40   88   89                                             
CONECT   40   39   41   18   90                                             
CONECT   41   40   91                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  6  7  2  0
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 19 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  6
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 35 38  1  0
 38 39  1  0
 39 40  1  0
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 27 12  1  0
 38 29  1  0
 27 16  1  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  6
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 13 61  1  0
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 17 63  1  0
 17 64  1  0
 22 65  1  6
 25 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  6
 39 88  1  0
 39 89  1  0
 40 90  1  1
 41 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Butyl (4R)-4-[(2S,5S,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid	Generator
Butyl lucidenic acid p	Generator

Chemical Formula

C₃₃H₅₀O₈

Average Mass

574.7550 Da

Monoisotopic Mass

574.35057 Da

IUPAC Name

butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

Traditional Name

butyl (4R)-4-[(2S,5S,7R,9S,11R,14R,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O

InChI Identifier

InChI=1S/C33H50O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20-23,29,35-36H,9-17H2,1-8H3/t18-,20-,21+,22?,23+,29-,31+,32+,33+/m1/s1

InChI Key

KLJAWVAKODZGOX-NNFQMCRNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma lucidum	NPAtlas	23357630

Chemical Taxonomy

Classification

Not classified

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	3.99	ALOGPS
logP	4.25	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.64 m³·mol⁻¹	ChemAxon
Polarizability	64.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006801

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71582786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tung NT, Cuong TD, Hung TM, Lee JH, Woo MH, Choi JS, Kim J, Ryu SH, Min BS: Inhibitory effect on NO production of triterpenes from the fruiting bodies of Ganoderma lucidum. Bioorg Med Chem Lett. 2013 Mar 1;23(5):1428-32. doi: 10.1016/j.bmcl.2012.12.066. Epub 2013 Jan 3. [PubMed:23357630 ]

Showing NP-Card for Butyl lucidenate P (NP0011472)

MOL for NP0011472 (Butyl lucidenate P)

3D MOL for NP0011472 (Butyl lucidenate P)

3D SDF for NP0011472 (Butyl lucidenate P)

3D-SDF for NP0011472 (Butyl lucidenate P)

PDB for NP0011472 (Butyl lucidenate P)

3D PDB for NP0011472 (Butyl lucidenate P)

SMILES for NP0011472 (Butyl lucidenate P)

INCHI for NP0011472 (Butyl lucidenate P)

Structure for NP0011472 (Butyl lucidenate P)

3D Structure for NP0011472 (Butyl lucidenate P)