NP-MRD: Showing NP-Card for acetyl-isoepiatalantin (NP0039353)

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Record Information

Version

2.0

Created at

2021-06-20 21:48:35 UTC

Updated at

2021-06-30 00:12:38 UTC

NP-MRD ID

NP0039353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetyl-isoepiatalantin

Provided By

JEOL Database JEOL Logo

Description

Methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-12-yl]prop-2-enoate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. acetyl-isoepiatalantin is found in Atalantia buxifolia and Severinia buxi. acetyl-isoepiatalantin was first documented in 2010 (Bacher, M., et al.). Methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-12-yl]prop-2-enoate is a strongly basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123483D          

 73 78  0  0  0  0            999 V2000
   -1.1173   -4.8259   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -4.2034   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -3.0804   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.5907   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -2.5422    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.4670    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.4614    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.3445    2.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209   -0.4873    3.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.3781    3.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9137   -2.8041    3.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0981   -1.1917    1.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2298    2.6697   -5.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3160    2.0937    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.3457   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.6725   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.9357    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    2.2858   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.2322   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.2500   -4.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.3941   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.5505   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    3.8784   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    1.8957   -6.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    3.1978   -7.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5513    1.3997   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 39  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 35 36  2  0  0  0  0
 14 19  1  0  0  0  0
  7  6  1  6  0  0  0
 25 26  1  0  0  0  0
  6  5  2  0  0  0  0
 21 23  1  0  0  0  0
  5  3  1  0  0  0  0
 24 23  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 23 61  1  6  0  0  0
 16 18  2  0  0  0  0
 14 15  1  0  0  0  0
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 24 62  1  0  0  0  0
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 14 54  1  1  0  0  0
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 37 73  1  1  0  0  0
 28 69  1  1  0  0  0
 13 53  1  6  0  0  0
  8 45  1  0  0  0  0
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 11 48  1  0  0  0  0
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 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
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 33 72  1  0  0  0  0
 31 71  1  0  0  0  0
 30 70  1  0  0  0  0
 22 58  1  0  0  0  0
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 22 60  1  0  0  0  0
  6 44  1  0  0  0  0
  5 43  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.1173   -4.8259   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -4.2034   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -3.0804   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7772    0.3445    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2260    1.1481   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 55  1  0
 17 56  1  0
 17 57  1  0
M  END


  Mrv1652306202123483D          

 73 78  0  0  0  0            999 V2000
   -1.1173   -4.8259   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -4.2034   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4359   -2.5907   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3519   -0.4614    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5209   -0.4873    3.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.3781    3.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3049   -1.4058    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2298    2.6697   -5.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    3.2930   -6.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660    4.2274   -5.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3316    1.6879   -1.7111 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4242    3.8784   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  7  1  0  0  0  0
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 13  7  1  0  0  0  0
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 14 19  1  0  0  0  0
  7  6  1  6  0  0  0
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 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])[C@@]12C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])O[C@@]123)C1=C([H])OC([H])=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-15(30)37-19-20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)22(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,5)21(19)32/h8-9,11-13,17,19-20,22-23H,7,10,14H2,1-6H3/b11-8-/t17-,19+,20-,22-,23+,26-,27-,28-,29+/m0/s1

> <INCHI_KEY>
LPKQRNNYUYHCID-JNROZOOOSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.878381152881886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.8562907189999986

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000316866151348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851428809853886

> <JCHEM_POLAR_SURFACE_AREA>
130.87

> <JCHEM_REFRACTIVITY>
133.25719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.1173   -4.8259   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -4.2034   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2090   -2.9013    4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4566   -2.4947    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.1510    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.7606    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0937    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.3457   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.6725   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.9357    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    2.2858   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6956    1.8957   -6.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0197    4.9240   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.3997   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 39  1  0
 13 10  1  0
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 37 38  1  0
 13  7  1  0
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 14 19  1  0
  7  6  1  6
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  7  8  1  0
  3  4  2  0
  8  9  1  0
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 17 55  1  0
 17 56  1  0
 17 57  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      -1.117  -4.826  -2.227  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.026  -4.203  -1.317  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.534  -3.080  -0.738  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.436  -2.591  -0.929  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.575  -2.542   0.169  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.503  -1.467   0.977  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.352  -0.461   1.255  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.777   0.345   2.496  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.521  -0.487   3.633  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.424  -1.378   3.333  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.914  -2.804   3.635  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.688  -1.048   4.336  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.098  -1.192   1.815  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.233  -0.470   1.538  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.305  -1.406   1.743  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.537  -0.836   1.865  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.592  -1.895   1.933  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.749   0.367   1.937  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.268   0.068   0.098  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.061  -0.366  -0.738  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.226   1.148  -0.228  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.415   2.345   0.738  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.133   0.409  -0.039  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.333   1.306  -0.400  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.111   2.219  -1.616  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.957   1.809  -2.560  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.270   0.487  -3.309  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.695   2.929  -3.647  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.883   3.249  -4.520  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.230   2.670  -5.777  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.381   3.293  -6.194  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.766   4.227  -5.290  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.850   4.209  -4.290  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.429   2.567  -4.495  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.597   2.099  -3.964  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.575   1.865  -4.661  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.634   1.852  -2.500  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.111   2.920  -1.722  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.332   1.688  -1.711  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.207  -5.138  -1.706  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.879  -4.149  -3.054  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.604  -5.715  -2.636  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.505  -3.108   0.154  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.418  -1.276   1.544  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.212   1.261   2.645  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.836   0.627   2.504  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.134  -3.544   3.426  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.803  -3.065   3.055  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.209  -2.901   4.686  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.568  -1.682   4.199  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.983   0.005   4.286  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.332  -1.193   5.364  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.011  -2.192   1.382  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.367   0.373   2.218  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.542  -2.526   1.041  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.578  -1.423   1.967  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.457  -2.495   2.836  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.295   3.151   0.529  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.426   2.761   0.648  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.316   2.094   1.790  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.108  -0.346  -0.818  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.205   0.673  -0.607  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.615   1.936   0.451  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.059   2.286  -2.164  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.914   3.232  -1.240  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.502   0.250  -4.053  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.333  -0.394  -2.676  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.230   0.551  -3.832  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.424   3.878  -3.164  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.696   1.896  -6.311  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.011   3.198  -7.067  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.020   4.924  -3.496  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.551   1.400  -2.150  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   43                                                  
CONECT    6    7    5   44                                                  
CONECT    7   23   13    6    8                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10                                                       
CONECT   10   13   11   12    9                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   50   51   52                                             
CONECT   13   10   14    7   53                                             
CONECT   14   13   19   15   54                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16   55   56   57                                             
CONECT   18   16                                                            
CONECT   19   20   21   14                                                  
CONECT   20   19                                                            
CONECT   21   39   19   22   23                                             
CONECT   22   21   58   59   60                                             
CONECT   23    7   21   24   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   39   27   28   25                                             
CONECT   27   26   66   67   68                                             
CONECT   28   29   26   34   69                                             
CONECT   29   28   33   30                                                  
CONECT   30   31   29   70                                                  
CONECT   31   32   30   71                                                  
CONECT   32   33   31                                                       
CONECT   33   29   32   72                                                  
CONECT   34   35   28                                                       
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   39   35   38   73                                             
CONECT   38   39   37                                                       
CONECT   39   26   21   37   38                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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   -2.5026   -1.4670    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.4614    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7772    0.3445    2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.4873    3.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.3781    3.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9137   -2.8041    3.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.0483    4.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -1.1917    1.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2331   -0.4696    1.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3049   -1.4058    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5918   -1.8953    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1328    0.4094   -0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2298    2.6697   -5.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    3.2930   -6.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660    4.2274   -5.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4290    2.5669   -4.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    2.0992   -3.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1111    2.9204   -1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2066   -5.1380   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8032   -3.0646    3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5684   -1.6819    4.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    0.0046    4.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -1.1934    5.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -2.1916    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.3732    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -2.5256    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -1.4229    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -2.4947    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.1510    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.7606    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0937    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.3457   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.6725   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.9357    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    2.2858   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    3.2322   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.2500   -4.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.3941   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.5505   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    3.8784   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    1.8957   -6.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    3.1978   -7.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    4.9240   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.3997   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 39  1  0
 13 10  1  0
 10 11  1  6
 24 25  1  0
 10 12  1  0
 21 39  1  0
 19 20  2  0
 21 19  1  0
 26 27  1  6
 23  7  1  0
 28 29  1  0
 29 33  2  0
 13 14  1  0
 26 28  1  0
 39 37  1  0
 37 35  1  0
 33 32  1  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 35 34  1  0
 21 22  1  1
 34 28  1  0
 39 38  1  1
 37 38  1  0
 13  7  1  0
 35 36  2  0
 14 19  1  0
  7  6  1  6
 25 26  1  0
  6  5  2  0
 21 23  1  0
  5  3  1  0
 24 23  1  0
  3  2  1  0
  7  8  1  0
  3  4  2  0
  8  9  1  0
  2  1  1  0
  9 10  1  0
 15 16  1  0
 23 61  1  6
 16 18  2  0
 14 15  1  0
 16 17  1  0
 24 62  1  0
 24 63  1  0
 14 54  1  1
 25 64  1  0
 25 65  1  0
 37 73  1  1
 28 69  1  1
 13 53  1  6
  8 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 33 72  1  0
 31 71  1  0
 30 70  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
  6 44  1  0
  5 43  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0,.0,.0,]octadecan-12-yl]prop-2-enoic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate

Traditional Name

methyl (2Z)-3-[(1R,2R,4S,7R,8S,11R,12S,16S,17R)-17-(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])[C@@]12C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]3([H])O[C@@]123)C1=C([H])OC([H])=C1[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C29H34O10/c1-15(30)37-19-20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)22(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,5)21(19)32/h8-9,11-13,17,19-20,22-23H,7,10,14H2,1-6H3/b11-8-/t17-,19+,20-,22-,23+,26-,27-,28-,29+/m0/s1

InChI Key

LPKQRNNYUYHCID-JNROZOOOSA-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
Atalantia buxifolia	LOTUS Database	35616633
Severinia buxi	JEOL database	Bacher, M., et al, Mag. Reson. Chem. 48, 83 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
11-oxosteroid
Oxosteroid
2-oxosteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
Alpha-acyloxy ketone
Fatty acyl
Oxane
Pyran
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.31	ALOGPS
logP	2.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.26 m³·mol⁻¹	ChemAxon
Polarizability	54.88 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bacher, M., et al. (2010). Bacher, M., et al, Mag. Reson. Chem. 48, 83 (2010). Mag. Reson. Chem..

Showing NP-Card for acetyl-isoepiatalantin (NP0039353)

MOL for NP0039353 (acetyl-isoepiatalantin)

3D MOL for NP0039353 (acetyl-isoepiatalantin)

3D SDF for NP0039353 (acetyl-isoepiatalantin)

3D-SDF for NP0039353 (acetyl-isoepiatalantin)

PDB for NP0039353 (acetyl-isoepiatalantin)

3D PDB for NP0039353 (acetyl-isoepiatalantin)

SMILES for NP0039353 (acetyl-isoepiatalantin)

INCHI for NP0039353 (acetyl-isoepiatalantin)

Structure for NP0039353 (acetyl-isoepiatalantin)

3D Structure for NP0039353 (acetyl-isoepiatalantin)