NP-MRD: Showing NP-Card for 3β-acetoxy-24-methylene-8-en-26-oic este (NP0006460)

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Record Information

Version

2.0

Created at

2020-12-09 03:28:26 UTC

Updated at

2021-07-15 16:54:51 UTC

NP-MRD ID

NP0006460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-acetoxy-24-methylene-8-en-26-oic este

Provided By

NPAtlas

Description

Methyl (6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β-acetoxy-24-methylene-8-en-26-oic este is found in Fomes and Rhodofomes cajanderi. Based on a literature review very few articles have been published on methyl (6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119053D          

 92 95  0  0  0  0            999 V2000
    7.2394   -0.6157   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    0.4305   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    0.7068   -1.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5292   -0.3132   -1.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0640   -0.2296   -2.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7434   -1.4790   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.3154   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    0.8163    0.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1601    1.3785    0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2858    0.1754    0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5648   -0.9039    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2510   -1.7243   -0.6664 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2097    0.5180    1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6470    1.3748   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6510   -1.3473   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0210    0.7322    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    1.7441   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7719    0.6221   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -1.4670   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -2.3952   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.3697   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0502    0.4344    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2324    1.7185   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.3931   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0777    1.3724   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.1724   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -2.1065   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.5303    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -2.7877    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -2.2697    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4717    2.3972   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993    0.1145   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816    1.9118   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2125    1.1545    3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    7.2394   -0.6157   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    0.4305   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119053D          

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M  END
> <DATABASE_ID>
NP0006460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O4/c1-21(23(3)30(36)37-10)11-12-22(2)25-15-19-34(9)27-13-14-28-31(5,6)29(38-24(4)35)17-18-32(28,7)26(27)16-20-33(25,34)8/h22-23,25,28-29H,1,11-20H2,2-10H3/t22-,23+,25-,28+,29+,32-,33-,34+/m1/s1

> <INCHI_KEY>
IRNLLINYJJZACX-QBOMDKGESA-N

> <FORMULA>
C34H54O4

> <MOLECULAR_WEIGHT>
526.802

> <EXACT_MASS>
526.402210219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31381434435195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.574370171

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.752432914882902

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
153.63270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    7.2394   -0.6157   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    0.4305   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    0.7068   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.3132   -1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -0.2296   -2.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7434   -1.4790   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.3154   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    0.8163    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.3785    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.1754    0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5648   -0.9039    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.4800    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.5289   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -1.7243   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -1.4206   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.2070   -1.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4799    0.9237   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -0.3727   -0.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9047    0.2940   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -1.7839   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -1.9319    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.7559    1.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8410   -0.6047    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127   -0.7430    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578   -0.5938   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6972   -1.0080    1.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    0.5180    1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618    0.8602    2.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    1.6226    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.2756    1.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9329    1.4791    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.7434    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470    1.3748   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0790    1.0498   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    1.4348    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    2.5029    1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.2699    1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.3596    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.3473   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -0.7626   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    0.7322    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    1.7441   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -0.3669   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -1.3366   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.6221   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -1.4670   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -2.3952   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.3697   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.3016   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    1.6587   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.4344    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    2.2601    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.5663    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -1.1425    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.4963    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.7989    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -2.2252   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -2.5086    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.3091   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -2.2930   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    0.4843   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    1.7185   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.3931   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -0.2542   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    1.3724   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.1724   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -2.1065   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.5303    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -2.7877    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -2.2697    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -0.9849    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6854   -0.2440   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6823   -1.5449   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    0.1279   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    0.6618    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457    1.9398    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    0.3070    3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    1.9620    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493    2.5153    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    1.3067   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.5095    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    2.4275    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.4146    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    2.4439    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    2.3395   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717    2.3972   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993    0.1145   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816    1.9118   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    1.0579   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085   -0.6453    3.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193    0.6042    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    1.1545    3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 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
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 16  7  1  0
 30 18  1  0
 16 10  1  0
 32 12  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 25 72  1  0
 25 73  1  0
 25 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  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       7.239  -0.616  -1.595  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.744   0.431  -0.996  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.246   0.707  -1.024  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.529  -0.313  -1.799  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.064  -0.230  -2.017  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.743  -1.479  -2.900  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.238  -0.315  -0.791  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.532   0.816   0.152  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.160   1.379   0.612  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.286   0.175   0.403  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.565  -0.904   1.378  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.144   0.480   0.312  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.925  -0.529  -0.136  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.251  -1.724  -0.666  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.029  -1.421  -1.406  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.750  -0.207  -1.009  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.480   0.924  -1.971  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.404  -0.373  -0.070  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.905   0.294  -1.291  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.002  -1.784  -0.023  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.075  -1.932   0.997  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.977  -0.756   1.172  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.841  -0.605   0.064  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.213  -0.743   0.202  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.158  -0.594  -0.925  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.697  -1.008   1.331  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.210   0.518   1.458  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.362   0.860   2.950  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.836   1.623   0.694  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.756   0.276   1.235  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.933   1.479   1.578  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.793   1.743   0.650  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.647   1.375  -0.278  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.079   1.050  -0.533  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.272   1.435   1.136  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.901   2.503   1.687  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.331   0.270   1.890  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.958   0.360   3.273  0.00  0.00           C+0
HETATM   39  H   UNK     0       6.651  -1.347  -2.141  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.338  -0.763  -1.537  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.021   0.732   0.083  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.114   1.744  -1.390  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.074  -0.367  -2.811  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.807  -1.337  -1.364  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.772   0.622  -2.678  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.583  -1.467  -3.665  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.884  -2.395  -2.307  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.828  -1.370  -3.454  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.499  -1.302  -0.310  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.994   1.659  -0.360  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.050   0.434   1.058  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.871   2.260   0.048  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.238   1.566   1.698  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.383  -1.143   1.948  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.241  -0.496   2.189  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.061  -1.799   1.012  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.990  -2.225  -1.358  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.015  -2.509   0.079  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.294  -1.309  -2.490  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.711  -2.293  -1.394  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.414   0.484  -2.985  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.232   1.718  -1.958  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.512   1.393  -1.796  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.791  -0.254  -1.726  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.078   1.372  -1.228  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.121   0.172  -2.097  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.360  -2.107  -1.030  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.205  -2.530   0.245  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.730  -2.788   0.652  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.702  -2.270   1.996  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.622  -0.985   2.058  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.685  -0.244  -1.857  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.682  -1.545  -1.154  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.975   0.128  -0.644  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.373   0.662   3.309  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.146   1.940   3.075  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.576   0.307   3.534  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.737   1.962   1.294  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.249   2.515   0.520  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.279   1.307  -0.279  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.482  -0.509   2.011  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.543   2.428   1.624  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.496   1.415   2.621  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.096   2.444   1.188  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.113   2.340  -0.254  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.472   2.397  -0.721  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.399   0.115  -0.039  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.682   1.912  -0.134  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.246   1.058  -1.625  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.609  -0.645   3.558  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.919   0.604   3.807  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.213   1.155   3.429  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6    7   45                                             
CONECT    6    5   46   47   48                                             
CONECT    7    5    8   16   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   12   16                                             
CONECT   11   10   54   55   56                                             
CONECT   12   10   13   32                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   59   60                                             
CONECT   16   15   17    7   10                                             
CONECT   17   16   61   62   63                                             
CONECT   18   13   19   20   30                                             
CONECT   19   18   64   65   66                                             
CONECT   20   18   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   27   71                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   72   73   74                                             
CONECT   26   24                                                            
CONECT   27   22   28   29   30                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   78   79   80                                             
CONECT   30   27   31   18   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   31   12   84   85                                             
CONECT   33    2   34   35   86                                             
CONECT   34   33   87   88   89                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   90   91   92                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
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  8  9  1  0
  9 10  1  0
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 12 13  2  0
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 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 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
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 16  7  1  0
 30 18  1  0
 16 10  1  0
 32 12  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 25 72  1  0
 25 73  1  0
 25 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid	Generator
3b-Acetoxy-24-methylene-8-en-26-oic este	Generator
3Β-acetoxy-24-methylene-8-en-26-oic este	Generator

Chemical Formula

C₃₄H₅₄O₄

Average Mass

526.8020 Da

Monoisotopic Mass

526.40221 Da

IUPAC Name

methyl (2S,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate

Traditional Name

methyl (2S,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C34H54O4/c1-21(23(3)30(36)37-10)11-12-22(2)25-15-19-34(9)27-13-14-28-31(5,6)29(38-24(4)35)17-18-32(28,7)26(27)16-20-33(25,34)8/h22-23,25,28-29H,1,11-20H2,2-10H3/t22-,23?,25-,28+,29+,32-,33-,34+/m1/s1

InChI Key

IRNLLINYJJZACX-QBOMDKGESA-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
Fomes	NPAtlas	16835094
Fomes cajanderi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
Steroid
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.38	ALOGPS
logP	7.57	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.63 m³·mol⁻¹	ChemAxon
Polarizability	64.31 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA011178

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3β-acetoxy-24-methylene-8-en-26-oic este (NP0006460)

MOL for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

3D MOL for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

3D SDF for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

3D-SDF for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

PDB for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

3D PDB for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

SMILES for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

INCHI for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

Structure for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)

3D Structure for NP0006460 (3β-acetoxy-24-methylene-8-en-26-oic este)