NP-MRD: Showing NP-Card for 14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+ (NP0033777)

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Record Information

Version

2.0

Created at

2021-06-20 17:41:59 UTC

Updated at

2021-06-30 00:03:46 UTC

NP-MRD ID

NP0033777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+

Provided By

JEOL Database JEOL Logo

Description

14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+ is found in Euphorbia helioscopia. 14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+ was first documented in 2008 (Lu, Z. -O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119423D          

 92 95  0  0  0  0            999 V2000
    1.3295   -1.5594   -4.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.5579   -4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.0993   -4.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.4974   -2.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4078   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1322   -0.4067   -0.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3519   -1.0062   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.5403   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.8336    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1844    2.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0728   -0.4141    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -2.2890    3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.2225    2.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.9989    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.7888    3.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569   -0.6400    2.0952 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8885   -2.8778    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.2996    4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4333   -1.2279    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.9531    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148   -1.7479    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7323    4.5342    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.3295   -1.5594   -4.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.5579   -4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119423D          

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M  END
> <DATABASE_ID>
NP0033777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])/[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(\C([H])=C([H])/C(C(=O)C([H])([H])[C@@]\1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17-,29-19-/t23-,24-,30+,31-,33+,34-,38-/m1/s1

> <INCHI_KEY>
ADONXPDCJFWYAQ-LOWPHASBSA-N

> <FORMULA>
C38H44O10

> <MOLECULAR_WEIGHT>
660.76

> <EXACT_MASS>
660.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.96656418169889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,3aS,6R,12R,13R,13aR)-13,13a-bis(acetyloxy)-3-(benzoyloxy)-5-(hydroxymethyl)-2,9,9,12-tetramethyl-8-oxo-1H,2H,3H,3aH,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl benzoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
5.918808253333333

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.524199509101727

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.080757924896613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7621336408938317

> <JCHEM_POLAR_SURFACE_AREA>
142.50000000000003

> <JCHEM_REFRACTIVITY>
177.90379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,3aS,6R,12R,13R,13aR)-13,13a-bis(acetyloxy)-3-(benzoyloxy)-5-(hydroxymethyl)-2,9,9,12-tetramethyl-8-oxo-1H,2H,3H,3aH,6H,7H,12H,13H-cyclopenta[12]annulen-6-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.3295   -1.5594   -4.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.5579   -4.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.0993   -4.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.4974   -2.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4078   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1322   -0.4067   -0.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3519   -1.0062   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.5403   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.8336    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1844    2.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0728   -0.4141    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -2.2890    3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.2225    2.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.9989    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.7888    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.6400    2.0952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0311   -1.1749    2.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.5260    2.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -3.3129    2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -2.9421    2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -2.0206    3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -2.4663    3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495   -3.8296    3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -4.7519    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -4.3107    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    0.7986    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.7136    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    2.0909    3.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.2968    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.5984   -0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0441    0.5645   -1.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4104    0.3104   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -0.9784   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.9112   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -1.1179   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -0.0112   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -0.1973   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229   -1.4849    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -2.5898   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -2.4083   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.9625   -2.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3280    2.0260   -4.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.3318   -2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    1.3542   -1.3023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7495    2.0955   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    3.0025   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    3.6522    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    3.2505   -1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.6261   -5.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.2422   -5.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -2.5431   -4.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    1.0613   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    0.3025   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.7600   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -1.4881   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -0.2257   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.2360   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -2.7253    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.5529    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.1862    3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.9955    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -1.8570    4.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -2.9967    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -2.8778    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.2996    4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -1.8362    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.2279    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.9531    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148   -1.7479    4.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -4.1736    4.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -5.8149    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.0387    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.6337    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.2354    3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.0730    3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    2.3480    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.4252   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -0.1815   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    1.0007   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809    0.6628   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7439   -1.6285    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -3.5930    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -3.2773   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    2.6683   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.3442   -4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    1.7516   -4.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    3.0390   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    3.3758   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    2.2733   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    4.5342    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    3.9809    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    2.9530    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  1
 15 16  1  0
 13 14  2  0
 30 77  1  1
  8  9  2  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
 44 43  1  0
 32 33  1  0
 33 35  1  0
 43 41  1  0
  2  3  2  0
 41 31  1  0
 33 34  2  0
 31 30  1  0
 10 13  1  0
 35 36  2  0
 41 42  1  0
 36 37  1  0
  5  6  1  0
 37 38  2  0
 31 32  1  0
 38 39  1  0
  6  8  1  0
 39 40  2  0
 40 35  1  0
  5  4  1  0
 17 18  1  0
 26 29  2  0
 18 20  1  0
  6  7  1  0
 18 19  2  0
 29 30  1  0
 27 28  1  0
 10 11  1  0
 45 46  1  0
 44  5  1  0
 46 48  2  0
 16 17  1  0
 46 47  1  0
 16 26  1  0
 20 21  2  0
 44 45  1  1
 21 22  1  0
 30 44  1  0
 22 23  2  0
 26 27  1  0
 23 24  1  0
 13 15  1  0
 24 25  2  0
 25 20  1  0
  8 57  1  0
  9 58  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  6
  5 52  1  6
  6 53  1  1
 29 76  1  0
 43 88  1  0
 43 89  1  0
 41 84  1  1
 31 78  1  6
 42 85  1  0
 42 86  1  0
 42 87  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 27 73  1  0
 27 74  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 28 75  1  0
 47 90  1  0
 47 91  1  0
 47 92  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  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       1.329  -1.559  -4.956  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.109  -0.558  -4.160  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.039   0.099  -4.600  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.619  -0.497  -2.893  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.250   0.408  -1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.132  -0.407  -0.949  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.352  -1.006  -1.665  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.413  -1.540  -0.254  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.258  -1.834   1.050  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.744  -1.184   2.339  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.073  -0.414   2.215  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.999  -2.289   3.389  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.635  -0.223   2.846  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.819   0.999   2.931  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.274  -0.789   3.221  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.757  -0.640   2.095  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.031  -1.175   2.522  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.141  -2.526   2.517  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.252  -3.313   2.229  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.507  -2.942   2.931  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.489  -2.021   3.321  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.756  -2.466   3.705  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.050  -3.830   3.700  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.079  -4.752   3.313  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.810  -4.311   2.930  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.013   0.799   1.662  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.631   1.714   2.697  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.675   2.091   3.675  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.741   1.297   0.435  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.096   0.598  -0.765  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.044   0.565  -1.984  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.410   0.310  -1.630  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.685  -0.978  -1.305  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.899  -1.911  -1.367  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.093  -1.118  -0.850  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.925  -0.011  -0.633  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.237  -0.197  -0.193  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.723  -1.485   0.033  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.899  -2.590  -0.179  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.587  -2.408  -0.617  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.903   1.962  -2.580  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.328   2.026  -4.041  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.573   2.332  -2.367  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.171   1.354  -1.302  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.750   2.095  -0.189  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.737   3.002  -0.396  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.119   3.652   0.898  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.256   3.251  -1.473  0.00  0.00           O+0
HETATM   49  H   UNK     0       1.748  -1.626  -5.964  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.286  -1.242  -5.030  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.400  -2.543  -4.484  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.946   1.061  -2.495  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.523   0.303  -0.224  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.065  -1.760  -2.406  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.027  -1.488  -0.949  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.924  -0.226  -2.179  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.931  -2.236  -0.948  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.645  -2.725   1.227  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.959   0.553   1.721  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.484  -0.186   3.207  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.827  -0.996   1.674  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.154  -1.857   4.385  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.167  -2.997   3.474  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.889  -2.878   3.134  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.065  -0.300   4.142  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.373  -1.836   3.513  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.433  -1.228   1.235  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.285  -0.953   3.328  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.515  -1.748   4.005  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.036  -4.174   4.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.307  -5.815   3.311  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.059  -5.039   2.630  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.016   2.634   2.244  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.477   1.235   3.200  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.213   2.073   3.260  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.976   2.348   0.260  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.148  -0.425  -0.499  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.728  -0.182  -2.721  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.564   1.001  -0.799  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.881   0.663  -0.026  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.744  -1.629   0.378  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.275  -3.593   0.007  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.950  -3.277  -0.772  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.538   2.668  -2.028  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.736   1.344  -4.660  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.382   1.752  -4.151  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.199   3.039  -4.436  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.628   3.376  -2.037  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.130   2.273  -3.309  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.732   4.534   0.692  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.223   3.981   1.431  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.692   2.953   1.510  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   44   52                                             
CONECT    6    5    8    7   53                                             
CONECT    7    6   54   55   56                                             
CONECT    8    9    6   57                                                  
CONECT    9    8   10   58                                                  
CONECT   10   12    9   13   11                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   62   63   64                                             
CONECT   13   14   10   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13   65   66                                             
CONECT   16   15   17   26   67                                             
CONECT   17   18   16                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   68                                                  
CONECT   22   21   23   69                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   20   72                                                  
CONECT   26   29   16   27                                                  
CONECT   27   28   26   73   74                                             
CONECT   28   27   75                                                       
CONECT   29   26   30   76                                                  
CONECT   30   77   31   29   44                                             
CONECT   31   41   30   32   78                                             
CONECT   32   33   31                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37   79                                                  
CONECT   37   36   38   80                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40   82                                                  
CONECT   40   39   35   83                                                  
CONECT   41   43   31   42   84                                             
CONECT   42   41   85   86   87                                             
CONECT   43   44   41   88   89                                             
CONECT   44   43    5   45   30                                             
CONECT   45   46   44                                                       
CONECT   46   45   48   47                                                  
CONECT   47   46   90   91   92                                             
CONECT   48   46                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
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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  9 58  1  0
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 15 66  1  0
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  5 52  1  6
  6 53  1  1
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 43 88  1  0
 43 89  1  0
 41 84  1  1
 31 78  1  6
 42 85  1  0
 42 86  1  0
 42 87  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 27 73  1  0
 27 74  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 28 75  1  0
 47 90  1  0
 47 91  1  0
 47 92  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄O₁₀

Average Mass

660.7600 Da

Monoisotopic Mass

660.29345 Da

IUPAC Name

(2R,3S,3aS,6R,12R,13R,13aR)-13,13a-bis(acetyloxy)-3-(benzoyloxy)-5-(hydroxymethyl)-2,9,9,12-tetramethyl-8-oxo-1H,2H,3H,3aH,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl benzoate

Traditional Name

(2R,3S,3aS,6R,12R,13R,13aR)-13,13a-bis(acetyloxy)-3-(benzoyloxy)-5-(hydroxymethyl)-2,9,9,12-tetramethyl-8-oxo-1H,2H,3H,3aH,6H,7H,12H,13H-cyclopenta[12]annulen-6-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])/[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(\C([H])=C([H])/C(C(=O)C([H])([H])[C@@]\1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17-,29-19-/t23-,24-,30+,31-,33+,34-,38-/m1/s1

InChI Key

ADONXPDCJFWYAQ-LOWPHASBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Euphorbia helioscopia	JEOL database	Lu, Z. -O., et al, J. Nat. Prod. 71, 873 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.66	ALOGPS
logP	5.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.9 m³·mol⁻¹	ChemAxon
Polarizability	68.97 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

Not Available

References

General References

Lu, Z. -O., et al. (2008). Lu, Z. -O., et al, J. Nat. Prod. 71, 873 (2008) . J. Nat. Prod..

Showing NP-Card for 14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+ (NP0033777)

MOL for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

3D MOL for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

3D SDF for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

3D-SDF for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

PDB for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

3D PDB for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

SMILES for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

INCHI for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

Structure for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)

3D Structure for NP0033777 (14alpha,15beta-diacetoxy-3beta,7beta-dibenzoyloxy-17-hydroxy-9-oxo-2betaH+)