NP-MRD: Showing NP-Card for 1beta,3beta-diacetoxyfriedelane (NP0035587)

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Record Information

Version

2.0

Created at

2021-06-20 18:59:30 UTC

Updated at

2021-06-30 00:06:40 UTC

NP-MRD ID

NP0035587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,3beta-diacetoxyfriedelane

Provided By

JEOL Database JEOL Logo

Description

1Beta,3Beta-Diacetoxyfriedelane belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1beta,3beta-diacetoxyfriedelane is found in Garcia parviflora. 1beta,3beta-diacetoxyfriedelane was first documented in 2010 (Reyes, B. M., et al.). Based on a literature review very few articles have been published on 1Beta,3Beta-Diacetoxyfriedelane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120593D          

 94 98  0  0  0  0            999 V2000
   -0.1517   -2.8863   -7.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -3.3447   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -4.0587   -6.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -2.8579   -5.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -3.2356   -4.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8598   -2.3106   -3.7264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -0.8926   -3.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9591   -0.1730   -4.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.4630   -5.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.1857   -6.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.4634   -5.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.9344   -2.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0985    0.4514   -1.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6462    1.4557   -2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.1228   -1.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253    2.2352    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6356    1.7713    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5871    0.6853    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.9814    2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8746    3.5686    2.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8524    4.6618    3.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3061    4.9147    4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    5.9887    3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    4.2247    5.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4084    2.8255    4.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4176    2.6532    3.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6298    3.6223    3.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    1.2174    3.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4636    0.6407    2.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8056    1.2133    0.9998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569    2.3235    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.0774   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0125   -0.6480   -0.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7414   -1.9551   -1.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8828   -1.8095   -2.4969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027   -1.2169   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -3.2477   -2.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4798   -4.2555   -3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -3.3147   -7.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -3.2238   -8.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.7950   -7.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -4.2594   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.7577   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.2525   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.4003   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.6542   -6.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    1.9651   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.4791   -6.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -1.5216   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    1.4381   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    1.2893   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    2.4899   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.3603   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    1.5553   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    3.1065   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.5821    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.5242    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.9777    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -0.2908    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    3.7915    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    3.9778    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    2.7598    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.7095    5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    5.2159    3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    4.0124    4.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    6.3357    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    6.7761    4.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    5.8966    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    4.9462    5.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    4.2325    6.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    2.6178    5.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0832    4.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    4.6494    3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    3.6409    4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8442    1.1561    4.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2878   -0.4420    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.7460    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    3.0622    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    2.9003   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.9088    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.7086    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -0.9091    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.0175   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.6413   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -2.4183   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.9933   -4.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.9018   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.2999   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -3.6626   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -4.3626   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -5.2475   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.9824   -4.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  1  0  0  0
 17 30  1  0  0  0  0
 19 60  1  6  0  0  0
 34 33  1  0  0  0  0
 26 27  1  1  0  0  0
 33 32  1  0  0  0  0
 30 31  1  6  0  0  0
 13 32  1  0  0  0  0
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 12  7  1  0  0  0  0
 30 29  1  0  0  0  0
  7  6  1  0  0  0  0
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M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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    0.6301   -3.3447   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120593D          

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M  END
> <DATABASE_ID>
NP0035587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O4/c1-21-24(37-22(2)35)19-25(38-23(3)36)28-31(21,7)12-11-26-32(28,8)16-18-34(10)27-20-29(4,5)13-14-30(27,6)15-17-33(26,34)9/h21,24-28H,11-20H2,1-10H3/t21-,24-,25+,26-,27+,28+,30+,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
LVIBXNKBZPAXGS-FQUOBEMKSA-N

> <FORMULA>
C34H56O4

> <MOLECULAR_WEIGHT>
528.818

> <EXACT_MASS>
528.417860283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
63.49911035969605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,4aR,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-1-(acetyloxy)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
7.23145860333333

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702398660245889

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
150.9862

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,4aR,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-1-(acetyloxy)-4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -0.1517   -2.8863   -7.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -3.3447   -6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -4.0587   -6.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -2.8579   -5.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -3.2356   -4.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8598   -2.3106   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8926   -3.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9591   -0.1730   -4.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.4630   -5.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.1857   -6.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.4634   -5.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.9344   -2.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0985    0.4514   -1.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6462    1.4557   -2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.1228   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    2.2352    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.7713    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5871    0.6853    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.9814    2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8746    3.5686    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    4.6618    3.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3061    4.9147    4.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    5.9887    3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    4.2247    5.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    2.8255    4.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.6532    3.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6298    3.6223    3.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    1.2174    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.6407    2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    1.2133    0.9998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569    2.3235    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.0774   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0125   -0.6480   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.9551   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.8095   -2.4969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027   -1.2169   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -3.2477   -2.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4798   -4.2555   -3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -3.3147   -7.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -3.2238   -8.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.7950   -7.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -4.2594   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.7577   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.2525   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.4003   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.6542   -6.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    1.9651   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.4791   -6.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -1.5216   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    1.4381   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    1.2893   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    2.4899   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.3603   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    1.5553   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    3.1065   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.5821    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.5242    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.9777    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -0.2908    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    3.7915    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    3.9778    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    2.7598    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.7095    5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    5.2159    3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    4.0124    4.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    6.3357    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    6.7761    4.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    5.8966    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    4.9462    5.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    4.2325    6.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    2.6178    5.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0832    4.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    4.6494    3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    3.6409    4.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    3.3185    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.1561    4.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.5193    4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.4420    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.7460    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    3.0622    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    2.9003   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.9088    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.7086    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -0.9091    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -0.0175   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.6413   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -2.4183   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.9933   -4.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.9018   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.2999   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -3.6626   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -4.3626   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -5.2475   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.9824   -4.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 21 22  1  1
 17 30  1  0
 19 60  1  6
 34 33  1  0
 26 27  1  1
 33 32  1  0
 30 31  1  6
 13 32  1  0
 35 37  1  0
 37  5  1  0
 17 19  1  0
 12  7  1  0
 30 29  1  0
  7  6  1  0
 29 28  1  0
  5  4  1  0
 28 26  1  0
 37 38  1  0
 19 26  1  0
 35 36  1  6
 12 35  1  0
 13 14  1  6
 12 13  1  0
 21 23  1  0
 35 34  1  0
 12 49  1  1
 13 15  1  0
 17 18  1  1
  5  6  1  0
 32 30  1  0
  7  8  1  0
 17 16  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 26 25  1  0
  2  3  2  0
 25 24  1  0
  8  9  1  0
 24 21  1  0
  9 10  1  0
 21 20  1  0
  9 11  2  0
 34 86  1  0
 34 87  1  0
 33 84  1  0
 33 85  1  0
 32 83  1  1
 16 55  1  0
 16 56  1  0
 15 53  1  0
 15 54  1  0
 29 78  1  0
 29 79  1  0
 28 76  1  0
 28 77  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 37 91  1  1
  5 42  1  6
  7 45  1  1
  6 43  1  0
  6 44  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.152  -2.886  -7.623  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.630  -3.345  -6.431  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.620  -4.059  -6.488  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.064  -2.858  -5.293  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.686  -3.236  -4.052  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.860  -2.311  -3.726  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.444  -0.893  -3.311  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.959  -0.173  -4.451  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.890   0.463  -5.214  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215   1.186  -6.339  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.096   0.463  -5.019  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.392  -0.934  -2.161  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.099   0.451  -1.422  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.646   1.456  -2.336  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.443   1.123  -1.015  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.325   2.235   0.042  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.636   1.771   1.360  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.587   0.685   1.968  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.488   2.981   2.388  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.875   3.569   2.790  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.852   4.662   3.882  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.306   4.915   4.340  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.325   5.989   3.304  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.010   4.225   5.102  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.408   2.825   4.952  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.418   2.653   3.646  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.630   3.622   3.757  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.001   1.217   3.639  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.464   0.641   2.293  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.806   1.213   1.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.757   2.324   0.468  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.693   0.077  -0.105  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.013  -0.648  -0.449  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.741  -1.955  -1.203  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.883  -1.810  -2.497  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.803  -1.217  -3.589  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.368  -3.248  -2.918  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.480  -4.255  -3.257  0.00  0.00           C+0
HETATM   39  H   UNK     0      -1.157  -3.315  -7.593  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.348  -3.224  -8.536  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.200  -1.795  -7.640  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.073  -4.259  -4.147  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.434  -2.758  -2.905  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.528  -2.252  -4.593  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.346  -0.400  -2.929  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.972   1.654  -6.974  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.562   1.965  -5.939  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.644   0.479  -6.946  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.917  -1.522  -1.387  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.729   1.438  -2.206  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.454   1.289  -3.395  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.334   2.490  -2.163  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.138   0.360  -0.643  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.927   1.555  -1.901  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.812   3.107  -0.377  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.345   2.582   0.247  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.443   0.524   3.035  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.638   0.978   1.855  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.501  -0.291   1.488  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.006   3.792   1.835  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.369   3.978   1.901  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.524   2.760   3.144  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.352   5.710   5.093  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.941   5.216   3.499  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.745   4.012   4.781  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.954   6.336   2.476  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.320   6.776   4.066  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.307   5.897   2.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.206   4.946   5.292  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.617   4.232   6.016  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.219   2.618   5.829  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.217   2.083   4.988  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.372   4.649   3.492  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.025   3.641   4.780  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.470   3.318   3.130  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.844   1.156   4.342  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.275   0.519   4.071  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.288  -0.442   2.349  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.555   0.746   2.231  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.012   3.062   1.222  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.335   2.900  -0.352  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.711   1.909   0.128  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.101  -0.709   0.380  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.557  -0.909   0.465  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.692  -0.018  -1.027  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.237  -2.641  -0.509  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.708  -2.418  -1.435  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.284  -0.993  -4.521  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.620  -1.902  -3.836  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.298  -0.300  -3.271  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.148  -3.663  -2.038  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.194  -4.363  -2.437  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.047  -5.247  -3.432  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.031  -3.982  -4.162  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   37    4    6   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7   12    6    8   45                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   46   47   48                                             
CONECT   11    9                                                            
CONECT   12    7   35   13   49                                             
CONECT   13   32   14   12   15                                             
CONECT   14   13   50   51   52                                             
CONECT   15   16   13   53   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   30   19   18   16                                             
CONECT   18   17   57   58   59                                             
CONECT   19   60   17   26   20                                             
CONECT   20   19   21   61   62                                             
CONECT   21   22   23   24   20                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66   67   68                                             
CONECT   24   25   21   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   27   28   19   25                                             
CONECT   27   26   73   74   75                                             
CONECT   28   29   26   76   77                                             
CONECT   29   30   28   78   79                                             
CONECT   30   17   31   29   32                                             
CONECT   31   30   80   81   82                                             
CONECT   32   33   13   30   83                                             
CONECT   33   34   32   84   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   37   36   12   34                                             
CONECT   36   35   88   89   90                                             
CONECT   37   35    5   38   91                                             
CONECT   38   37   92   93   94                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
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 37 91  1  1
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  7 45  1  1
  6 43  1  0
  6 44  1  0
 38 92  1  0
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 36 88  1  0
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 14 50  1  0
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 18 57  1  0
 18 58  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
1b,3b-Diacetoxyfriedelane	Generator
1Β,3β-diacetoxyfriedelane	Generator

Chemical Formula

C₃₄H₅₆O₄

Average Mass

528.8180 Da

Monoisotopic Mass

528.41786 Da

IUPAC Name

(1R,3S,4R,4aR,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-1-(acetyloxy)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-yl acetate

Traditional Name

(1R,3S,4R,4aR,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-1-(acetyloxy)-4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H56O4/c1-21-24(37-22(2)35)19-25(38-23(3)36)28-31(21,7)12-11-26-32(28,8)16-18-34(10)27-20-29(4,5)13-14-30(27,6)15-17-33(26,34)9/h21,24-28H,11-20H2,1-10H3/t21-,24-,25+,26-,27+,28+,30+,31+,32+,33+,34-/m0/s1

InChI Key

LVIBXNKBZPAXGS-FQUOBEMKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcia parviflora.	JEOL database	Reyes, B. M., et al, J. Nat. Prod. 73, 1739 (2010)

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
Dicarboxylic acid or derivatives
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	6.52	ALOGPS
logP	7.23	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.7	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	4	ChemAxon
Refractivity	150.99 m³·mol⁻¹	ChemAxon
Polarizability	63.5 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26375532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reyes, B. M., et al. (2010). Reyes, B. M., et al, J. Nat. Prod. 73, 1739 (2010). J. Nat. Prod..

Showing NP-Card for 1beta,3beta-diacetoxyfriedelane (NP0035587)

MOL for NP0035587 (1beta,3beta-diacetoxyfriedelane)

3D MOL for NP0035587 (1beta,3beta-diacetoxyfriedelane)

3D SDF for NP0035587 (1beta,3beta-diacetoxyfriedelane)

3D-SDF for NP0035587 (1beta,3beta-diacetoxyfriedelane)

PDB for NP0035587 (1beta,3beta-diacetoxyfriedelane)

3D PDB for NP0035587 (1beta,3beta-diacetoxyfriedelane)

SMILES for NP0035587 (1beta,3beta-diacetoxyfriedelane)

INCHI for NP0035587 (1beta,3beta-diacetoxyfriedelane)

Structure for NP0035587 (1beta,3beta-diacetoxyfriedelane)

3D Structure for NP0035587 (1beta,3beta-diacetoxyfriedelane)