NP-MRD: Showing NP-Card for domesticulide D (NP0030122)

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Record Information

Version

2.0

Created at

2021-06-19 21:33:50 UTC

Updated at

2021-06-29 23:57:54 UTC

NP-MRD ID

NP0030122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

domesticulide D

Provided By

JEOL Database JEOL Logo

Description

domesticulide D is found in Lansium domesticum and Lansium domesticum Corr.. domesticulide D was first documented in 2006 (Saewan, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123333D          

 76 80  0  0  0  0            999 V2000
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   -2.4517   -0.1589    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.0560    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685   -0.5334    1.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2149    0.9725    1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0557    1.8550    1.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5598    1.8292    3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3131    1.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761    4.1580    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9304    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1318    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    5.2686    4.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5512    5.5163    1.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.5904   -0.6447    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1589    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5598    1.8292    3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3131    1.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761    4.1580    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9304    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1318    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    5.2686    4.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    6.0554    2.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    5.5163    1.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0437    5.3991    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    4.0927    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.6635    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    4.4604    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
 35 36  2  0
 35 37  1  0
 23 24  1  0
 37 38  1  0
  6  8  1  0
 17 18  2  0
  9 14  1  0
 20 19  1  0
 19 17  1  0
 17 16  1  0
 16  8  1  0
 14 13  1  0
 13 11  1  0
 11 10  1  0
 10  9  2  0
 23 22  1  0
  2  1  2  3
 22 21  1  0
 29 30  1  0
 31 32  1  0
 24 26  1  0
 32 33  1  0
 26 27  1  0
 32 34  2  0
  3  4  1  0
 14 15  1  0
 39 40  1  6
 11 12  2  0
 23 58  1  0
 23 59  1  0
 22 57  1  6
  3 43  1  1
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
 19 55  1  0
 19 56  1  0
  8 51  1  6
 30 67  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
 14 53  1  6
 10 52  1  0
  1 41  1  0
  1 42  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 15 54  1  0
M  END


  Mrv1652306192123333D          

 76 80  0  0  0  0            999 V2000
   -3.5904   -0.6447    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1589    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.0560    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685   -0.5334    1.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2149    0.9725    1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0557    1.8550    1.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5598    1.8292    3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3131    1.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761    4.1580    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9304    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1318    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    5.2686    4.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    6.0554    2.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    5.5163    1.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0437    5.3991    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    4.0927    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.6635    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    4.4604    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.2025    0.8730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1417    1.2914    0.9507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4971    1.3146   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    0.2055   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9977    0.6141   -2.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6593   -0.5950   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.7842   -4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.5352   -2.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7660   -0.9266   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.8842   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.5819   -1.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7928   -2.8989   -0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1236   -4.0584   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -5.1864   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -6.3497   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -5.2381    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.0243   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.8998   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -2.0150    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -2.0713    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.1583   -0.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2522   -2.2258   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -0.0245    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -1.7047    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -2.0688    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.0562    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.7957    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1978    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.2020    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    2.4738    3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.8233    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    2.1643    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.2810    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    3.0725    3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    6.1629    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    6.3040   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    2.1131    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.9423   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.1547   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.1855   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.2802   -3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.7277   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -1.5955   -2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.0287   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.5690   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -3.3799   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.7478   -4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.7723   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -2.8694    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -6.4812   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -6.1855   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -7.2590   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.2342    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.0037    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.9685   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.3788   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.9255   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -3.1924   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  6  0  0  0
  6  5  1  0  0  0  0
 26 28  1  6  0  0  0
  5  4  1  0  0  0  0
 29 66  1  1  0  0  0
 39  3  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
 26 29  1  0  0  0  0
 24 25  2  0  0  0  0
 29 39  1  0  0  0  0
 30 35  1  0  0  0  0
 39 22  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
  6  8  1  0  0  0  0
 17 18  2  0  0  0  0
  9 14  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16  8  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
 23 22  1  0  0  0  0
  2  1  2  3  0  0  0
 22 21  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 24 26  1  0  0  0  0
 32 33  1  0  0  0  0
 26 27  1  0  0  0  0
 32 34  2  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 39 40  1  6  0  0  0
 11 12  2  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 22 57  1  6  0  0  0
  3 43  1  1  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
  8 51  1  6  0  0  0
 30 67  1  1  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 14 53  1  6  0  0  0
 10 52  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)C([H])=C1[C@]1([H])OC(=O)C([H])([H])[C@]23O[C@@]4([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]([H])(C2=C([H])[H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-13-16-8-9-27(5)23(15-10-19(32)39-24(15)34)38-20(33)12-29(13,27)40-18-11-17(31)26(3,4)22(28(16,18)6)21(25(35)36-7)37-14(2)30/h10,16,18,21-24,34H,1,8-9,11-12H2,2-7H3/t16-,18-,21+,22-,23-,24+,27-,28-,29-/m0/s1

> <INCHI_KEY>
FYBNMNUMWPMQOP-NJZGKUOWSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20940665870743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.255208673999999

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.730214164368203

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.301993212886375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2307978629464795

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
134.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl (acetyloxy)[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.5904   -0.6447    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1589    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.0560    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685   -0.5334    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.9725    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.8550    1.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5598    1.8292    3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3131    1.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761    4.1580    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9304    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1318    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    5.2686    4.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    6.0554    2.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    5.5163    1.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0437    5.3991    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    4.0927    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.6635    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    4.4604    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.2025    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.2914    0.9507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4971    1.3146   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    0.2055   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9977    0.6141   -2.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.5950   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.7842   -4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.5352   -2.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7660   -0.9266   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.8842   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.5819   -1.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7928   -2.8989   -0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1236   -4.0584   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -5.1864   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -6.3497   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -5.2381    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.0243   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.8998   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -2.0150    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -2.0713    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.1583   -0.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2522   -2.2258   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -0.0245    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -1.7047    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -2.0688    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.0562    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.7957    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1978    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.2020    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    2.4738    3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.8233    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    2.1643    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.2810    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    3.0725    3.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    6.1629    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    6.3040   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    2.1131    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.9423   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.1547   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.1855   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.2802   -3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.7277   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -1.5955   -2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.0287   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -3.5690   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -3.3799   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.7478   -4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.7723   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -2.8694    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -6.4812   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -6.1855   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -7.2590   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.2342    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.0037    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.9685   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.3788   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -1.9255   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -3.1924   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0
 20 21  1  6
  6  5  1  0
 26 28  1  6
  5  4  1  0
 29 66  1  1
 39  3  1  0
  6  7  1  1
  6 20  1  0
  8  9  1  0
 26 29  1  0
 24 25  2  0
 29 39  1  0
 30 35  1  0
 39 22  1  0
 30 31  1  0
  3  2  1  0
 35 36  2  0
 35 37  1  0
 23 24  1  0
 37 38  1  0
  6  8  1  0
 17 18  2  0
  9 14  1  0
 20 19  1  0
 19 17  1  0
 17 16  1  0
 16  8  1  0
 14 13  1  0
 13 11  1  0
 11 10  1  0
 10  9  2  0
 23 22  1  0
  2  1  2  3
 22 21  1  0
 29 30  1  0
 31 32  1  0
 24 26  1  0
 32 33  1  0
 26 27  1  0
 32 34  2  0
  3  4  1  0
 14 15  1  0
 39 40  1  6
 11 12  2  0
 23 58  1  0
 23 59  1  0
 22 57  1  6
  3 43  1  1
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
 19 55  1  0
 19 56  1  0
  8 51  1  6
 30 67  1  1
 27 60  1  0
 27 61  1  0
 27 62  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
 14 53  1  6
 10 52  1  0
  1 41  1  0
  1 42  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 15 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.590  -0.645   1.839  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.452  -0.159   1.315  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.277  -1.056   0.988  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.069  -0.533   1.811  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.215   0.973   1.762  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.056   1.855   1.927  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.560   1.829   3.392  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.761   3.313   1.455  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.276   4.158   2.145  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.070   3.930   3.190  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.877   5.132   3.386  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.702   5.269   4.271  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.556   6.055   2.449  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.551   5.516   1.609  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.044   5.399   0.290  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.973   4.093   1.490  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.030   3.664   0.764  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.773   4.460   0.201  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.363   2.203   0.873  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.142   1.291   0.951  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.497   1.315  -0.343  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.697   0.206  -1.219  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.998   0.614  -2.504  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.659  -0.595  -3.312  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.193  -0.784  -4.404  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.397  -1.535  -2.720  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.766  -0.927  -3.108  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.287  -2.884  -3.459  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.249  -1.582  -1.130  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.793  -2.899  -0.461  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.124  -4.058  -0.972  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.263  -5.186  -0.221  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.372  -6.350  -0.917  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.805  -5.238   0.873  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.320  -3.024  -0.604  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.896  -3.900  -1.237  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.941  -2.015   0.072  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.368  -2.071   0.016  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.197  -1.158  -0.594  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.252  -2.226  -1.030  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.448  -0.025   2.076  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.703  -1.705   2.055  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.467  -2.069   1.372  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.855  -1.056   1.557  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.253  -0.796   2.862  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.712   1.198   0.810  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.951   1.202   2.539  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.433   2.474   3.535  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.842   0.823   3.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.796   2.164   4.096  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.442   3.281   0.404  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.178   3.072   3.826  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.332   6.163   1.630  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.037   6.304  -0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.001   2.113   1.759  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.962   1.942  -0.009  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.774   0.155  -1.431  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.083   1.186  -2.311  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.643   1.280  -3.089  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.817  -0.728  -4.186  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.595  -1.595  -2.863  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.946   0.029  -2.603  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.098  -3.569  -3.195  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.670  -3.380  -3.274  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.357  -2.748  -4.545  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.896  -0.772  -0.764  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.599  -2.869   0.614  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.078  -6.481  -1.905  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.449  -6.186  -1.004  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.199  -7.259  -0.335  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.762  -1.234   0.598  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.733  -3.004   0.458  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.713  -1.968  -1.018  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.269  -2.379  -2.111  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.268  -1.926  -0.750  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.082  -3.192  -0.549  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2   20    3    1                                                  
CONECT    3   39    2    4   43                                             
CONECT    4    5    3   44   45                                             
CONECT    5    6    4   46   47                                             
CONECT    6    5    7   20    8                                             
CONECT    7    6   48   49   50                                             
CONECT    8    9    6   16   51                                             
CONECT    9    8   14   10                                                  
CONECT   10   11    9   52                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11                                                       
CONECT   14    9   13   15   53                                             
CONECT   15   14   54                                                       
CONECT   16   17    8                                                       
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   55   56                                             
CONECT   20    2   21    6   19                                             
CONECT   21   20   22                                                       
CONECT   22   39   23   21   57                                             
CONECT   23   24   22   58   59                                             
CONECT   24   25   23   26                                                  
CONECT   25   24                                                            
CONECT   26   28   29   24   27                                             
CONECT   27   26   60   61   62                                             
CONECT   28   26   63   64   65                                             
CONECT   29   66   26   39   30                                             
CONECT   30   35   31   29   67                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   68   69   70                                             
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   71   72   73                                             
CONECT   39    3   29   22   40                                             
CONECT   40   39   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -3.5904   -0.6447    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1589    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.0560    0.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0685   -0.5334    1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.9725    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.8550    1.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5598    1.8292    3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3131    1.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2761    4.1580    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    3.9304    3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    5.1318    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    5.2686    4.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    6.0554    2.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    5.5163    1.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0437    5.3991    0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    4.0927    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.6635    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    4.4604    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.2025    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.2914    0.9507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4971    1.3146   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    0.2055   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9977    0.6141   -2.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.5950   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.7842   -4.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.5352   -2.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7660   -0.9266   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.8842   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.5819   -1.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7928   -2.8989   -0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1236   -4.0584   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -5.1864   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -6.3497   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -5.2381    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.0243   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.8998   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -2.0150    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -2.0713    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2522   -2.2258   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3324    6.1629    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    6.3040   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3574   -2.7478   -4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5993   -2.8694    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0
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  2  1  2  3
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 15 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

methyl (2R)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

(R)-(methyl (acetyloxy)[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate)

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC(=O)C([H])=C1[C@]1([H])OC(=O)C([H])([H])[C@]23O[C@@]4([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]([H])(C2=C([H])[H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O11/c1-13-16-8-9-27(5)23(15-10-19(32)39-24(15)34)38-20(33)12-29(13,27)40-18-11-17(31)26(3,4)22(28(16,18)6)21(25(35)36-7)37-14(2)30/h10,16,18,21-24,34H,1,8-9,11-12H2,2-7H3/t16-,18-,21+,22-,23-,24+,27-,28-,29-/m0/s1

InChI Key

FYBNMNUMWPMQOP-NJZGKUOWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD + CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD + 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
Lansium domesticum	LOTUS Database	35616633
Lansium domesticum Corr.	JEOL database	Saewan, N., et al, Phytochemistry 67, 2288 (2006)

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	1.63	ALOGPS
logP	2.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.91 m³·mol⁻¹	ChemAxon
Polarizability	56.21 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

Saewan, N., et al. (2006). Saewan, N., et al, Phytochemistry 67, 2288 (2006). Phytochem..

Showing NP-Card for domesticulide D (NP0030122)

MOL for NP0030122 (domesticulide D)

3D MOL for NP0030122 (domesticulide D)

3D SDF for NP0030122 (domesticulide D)

3D-SDF for NP0030122 (domesticulide D)

PDB for NP0030122 (domesticulide D)

3D PDB for NP0030122 (domesticulide D)

SMILES for NP0030122 (domesticulide D)

INCHI for NP0030122 (domesticulide D)

Structure for NP0030122 (domesticulide D)

3D Structure for NP0030122 (domesticulide D)