NP-MRD: Showing NP-Card for 23-acetoxy-3-acetylimberbic acid (NP0034604)

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Record Information

Version

2.0

Created at

2021-06-20 18:17:12 UTC

Updated at

2021-06-30 00:05:06 UTC

NP-MRD ID

NP0034604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-acetoxy-3-acetylimberbic acid

Provided By

JEOL Database JEOL Logo

Description

23-acetoxy-3-acetylimberbic acid is found in Combretum sundaicum , Lantana camara. 23-acetoxy-3-acetylimberbic acid was first documented in 2009 (Litaudon, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120173D          

 93 97  0  0  0  0            999 V2000
   -5.6021    4.7069    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.4532    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    2.7352    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    3.2407    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.0451   -0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0761    1.9036   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963    3.1204   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.9486   -0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5081    1.2731    0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2957    1.8054    1.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0485    1.7460    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888    3.2252    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.0365   -0.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    1.0523   -1.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066    0.7372   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6552    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.2008    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9639   -0.0948    0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1480   -0.6670    1.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3945   -0.7594    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -2.0875    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -2.5352    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -2.8955    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    0.2484    2.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2350    0.5832    3.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0526    1.1586    2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4248    2.5784    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.2358    3.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5577    1.7122    2.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1870    0.9249    1.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6729   -0.4880    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.4183   -1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0586    2.4920   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.1306   -2.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9613   -1.0022   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.2627   -2.9878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3242    0.5709   -1.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5878    0.6533   -2.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065   -0.5275   -2.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123   -0.2687   -3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -1.6391   -2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500    4.8639    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    4.6127    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    5.5627    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1092   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    1.1715    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    3.2968   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    4.0435   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    2.9855   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    3.0140   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.4895    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.1831    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.2913    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.8441    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    3.3117    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    3.8050    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    3.7517   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.0142   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.3219   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.0301   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    0.5468   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.7694    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.8052   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.8223    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -1.3924   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.1937    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.2289    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -3.7549    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    1.1813    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.2174    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    1.2913    4.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.3255    4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    2.5844    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    3.2490    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    3.0280    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    0.2558    4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.9162    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7723    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.6728    3.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0141    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -1.1449    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.4486    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    3.4140   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    2.1297   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    2.7699   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1145   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.7827   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    1.0079   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.6810   -3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859   -0.2365   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125   -1.2209   -3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    0.3342   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.2387   -4.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
  6  8  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 19  1  0  0  0  0
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 32  8  1  0  0  0  0
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 30 31  1  1  0  0  0
 13 14  1  0  0  0  0
 19 21  1  1  0  0  0
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  6  7  1  6  0  0  0
 15 14  1  0  0  0  0
 32 33  1  6  0  0  0
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 11 12  1  6  0  0  0
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M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -5.6021    4.7069    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.4532    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    2.7352    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    3.2407    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.0451   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    1.9036   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963    3.1204   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.9486   -0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5081    1.2731    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.8054    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.7460    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888    3.2252    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.0365   -0.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    1.0523   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7372   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6552    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.2008    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9639   -0.0948    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   -0.6670    1.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3945   -0.7594    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -2.0875    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -2.5352    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -2.8955    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    0.2484    2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    0.5832    3.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.1586    2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4154    3.0140   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5193    2.8441    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120173D          

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M  END
> <DATABASE_ID>
NP0034604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]43C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-20(35)40-19-31(5)24-11-12-33(7)25(34(24,8)26(37)17-27(31)41-21(2)36)10-9-22-23-18-30(4,28(38)39)14-13-29(23,3)15-16-32(22,33)6/h9,23-27,37H,10-19H2,1-8H3,(H,38,39)/t23-,24-,25+,26+,27+,29-,30-,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
JHPUYVYFNUDTGJ-BHYFTUJLSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.35773193503749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aS,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.892708024333334

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.605795950813938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615416126054141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97122485113342

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
155.1741

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aS,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -5.6021    4.7069    2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    3.4532    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    2.7352    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    3.2407    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.0451   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    1.9036   -1.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963    3.1204   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.9486   -0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5081    1.2731    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.8054    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.7460    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888    3.2252    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.0365   -0.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    1.0523   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7372   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6552    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.2008    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9639   -0.0948    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   -0.6670    1.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3945   -0.7594    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -2.0875    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -2.5352    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -2.8955    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    0.2484    2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    0.5832    3.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.1586    2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4248    2.5784    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.2358    3.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    1.7122    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    0.9249    1.6207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6729   -0.4880    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.4183   -1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0586    2.4920   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.1306   -2.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9613   -1.0022   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.2627   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.5709   -1.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5878    0.6533   -2.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065   -0.5275   -2.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123   -0.2687   -3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -1.6391   -2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500    4.8639    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    4.6127    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231    5.5627    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1092   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    1.1715    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3636    3.2968   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    4.0435   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    2.9855   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    3.0140   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.4895    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.1831    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.2913    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.8441    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    3.3117    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    3.8050    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    3.7517   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.0142   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.3219   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    2.0301   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    0.5468   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.7694    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.8052   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.8223    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -1.3924   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.1937    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.2289    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -3.7549    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    1.1813    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.2174    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    1.2913    4.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.3255    4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    2.5844    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    3.2490    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    3.0280    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    0.2558    4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.9162    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7723    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.6728    3.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0141    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -1.1449    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.4486    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    3.4140   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    2.1297   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    2.7699   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.1145   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.7827   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    1.0079   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.6810   -3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859   -0.2365   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125   -1.2209   -3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    0.3342   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.2387   -4.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
  6  8  1  0
 32 34  1  0
 17 18  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 32  8  1  0
 34 35  1  0
 30 31  1  1
 13 14  1  0
 19 21  1  1
 11 30  1  0
 37 38  1  0
 16 15  2  0
  6  7  1  6
 15 14  1  0
 32 33  1  6
 16 30  1  0
 11 12  1  6
 36 37  1  0
 26 27  1  6
 36 34  1  0
 19 20  1  0
 37  6  1  0
 38 39  1  0
 32 13  1  0
 39 40  1  0
 16 17  1  0
 39 41  2  0
 30 29  1  0
 21 22  2  0
 29 28  1  0
 21 23  1  0
 28 26  1  0
 17 26  1  0
  5  4  1  0
  8  9  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
 10 11  1  0
  2  3  2  0
  6  5  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  1
 34 86  1  6
  8 50  1  1
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 13 58  1  1
 15 61  1  0
 14 59  1  0
 14 60  1  0
 29 78  1  0
 29 79  1  0
 28 76  1  0
 28 77  1  0
 17 62  1  1
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
 18 63  1  0
 18 64  1  0
 35 87  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 23 68  1  0
  5 45  1  0
  5 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  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      -5.602   4.707   2.346  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.926   3.453   1.594  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.888   2.735   1.826  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.996   3.241   0.624  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.202   2.045  -0.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.076   1.904  -1.221  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.296   3.120  -2.170  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.612   1.949  -0.585  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.508   1.273   0.800  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.296   1.805   1.561  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.049   1.746   0.778  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.489   3.225   0.550  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.137   1.036  -0.611  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.191   1.052  -1.401  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.407   0.737  -0.582  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.452   0.655   0.763  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.712   0.201   1.525  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.964  -0.095   0.660  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.148  -0.667   1.474  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.394  -0.759   0.575  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.853  -2.087   1.960  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.050  -2.535   3.078  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.361  -2.896   1.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.466   0.248   2.673  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.235   0.583   3.518  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.053   1.159   2.700  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.425   2.578   2.207  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.822   1.236   3.636  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.558   1.712   2.918  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.187   0.925   1.621  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.673  -0.488   2.049  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.427   1.418  -1.498  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.059   2.492  -2.558  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.868   0.131  -2.293  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.961  -1.002  -1.425  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.216   0.263  -2.988  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.324   0.571  -1.977  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.588   0.653  -2.678  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.207  -0.528  -2.956  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.512  -0.269  -3.642  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.769  -1.639  -2.697  0.00  0.00           O+0
HETATM   42  H   UNK     0      -6.350   4.864   3.129  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.620   4.613   2.817  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.623   5.563   1.667  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.188   2.109  -0.627  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.227   1.172   0.517  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.364   3.297  -2.353  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.893   4.043  -1.740  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.858   2.986  -3.158  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.415   3.014  -0.397  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.367   1.490   1.437  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.465   0.183   0.716  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.247   1.291   2.523  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.519   2.844   1.843  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.492   3.312   0.125  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.481   3.805   1.479  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.201   3.752  -0.112  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.282  -0.014  -0.349  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.131   0.322  -2.216  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.374   2.030  -1.858  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.292   0.547  -1.181  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.443  -0.769   1.966  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.699  -0.805  -0.134  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.285   0.822   0.149  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.211  -1.392  -0.301  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.242  -1.194   1.119  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.698   0.229   0.213  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.237  -3.755   1.455  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.921   1.181   2.318  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.219  -0.217   3.322  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.527   1.291   4.304  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.910  -0.326   4.041  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.335   2.584   1.601  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.598   3.249   3.056  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.640   3.028   1.592  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.631   0.256   4.090  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.030   1.916   4.472  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.711   2.772   2.708  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.724   1.673   3.631  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.394  -1.014   2.683  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.492  -1.145   1.192  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.249  -0.449   2.632  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.691   3.414  -2.104  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.292   2.130  -3.251  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.893   2.770  -3.196  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.104  -0.115  -3.040  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.183  -1.783  -1.965  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.187   1.008  -3.788  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.453  -0.681  -3.496  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.386  -0.237  -1.235  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.012  -1.221  -3.841  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.157   0.334  -2.998  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.336   0.239  -4.594  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   45   46                                             
CONECT    6    8    7   37    5                                             
CONECT    7    6   47   48   49                                             
CONECT    8    6   32    9   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   13   30   12   10                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   32   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   16   14   61                                                  
CONECT   16   15   30   17                                                  
CONECT   17   18   16   26   62                                             
CONECT   18   17   19   63   64                                             
CONECT   19   24   18   21   20                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   68                                                       
CONECT   24   25   19   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   25   27   28   17                                             
CONECT   27   26   73   74   75                                             
CONECT   28   29   26   76   77                                             
CONECT   29   30   28   78   79                                             
CONECT   30   31   11   16   29                                             
CONECT   31   30   80   81   82                                             
CONECT   32   34    8   33   13                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   35   36   86                                             
CONECT   35   34   87                                                       
CONECT   36   37   34   88   89                                             
CONECT   37   38   36    6   90                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   91   92   93                                             
CONECT   41   39                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
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   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  194    0
END

RDKit          3D

93 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aS,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aS,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]43C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H52O7/c1-20(35)40-19-31(5)24-11-12-33(7)25(34(24,8)26(37)17-27(31)41-21(2)36)10-9-22-23-18-30(4,28(38)39)14-13-29(23,3)15-16-32(22,33)6/h9,23-27,37H,10-19H2,1-8H3,(H,38,39)/t23-,24-,25+,26+,27+,29-,30-,31+,32-,33-,34+/m1/s1

InChI Key

JHPUYVYFNUDTGJ-BHYFTUJLSA-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
Combretum sundaicum , Lantana camara	JEOL database	Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009)

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	5.42	ALOGPS
logP	4.89	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.17 m³·mol⁻¹	ChemAxon
Polarizability	65.36 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Litaudon, M., et al. (2009). Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009). J. Nat. Prod..

Showing NP-Card for 23-acetoxy-3-acetylimberbic acid (NP0034604)

MOL for NP0034604 (23-acetoxy-3-acetylimberbic acid)

3D MOL for NP0034604 (23-acetoxy-3-acetylimberbic acid)

3D SDF for NP0034604 (23-acetoxy-3-acetylimberbic acid)

3D-SDF for NP0034604 (23-acetoxy-3-acetylimberbic acid)

PDB for NP0034604 (23-acetoxy-3-acetylimberbic acid)

3D PDB for NP0034604 (23-acetoxy-3-acetylimberbic acid)

SMILES for NP0034604 (23-acetoxy-3-acetylimberbic acid)

INCHI for NP0034604 (23-acetoxy-3-acetylimberbic acid)

Structure for NP0034604 (23-acetoxy-3-acetylimberbic acid)

3D Structure for NP0034604 (23-acetoxy-3-acetylimberbic acid)