NP-MRD: Showing NP-Card for Swietenialide E (NP0026682)

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Record Information

Version

2.0

Created at

2021-06-19 18:30:37 UTC

Updated at

2021-06-29 23:52:22 UTC

NP-MRD ID

NP0026682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Swietenialide E

Provided By

JEOL Database JEOL Logo

Description

Swietenialide E is found in Swietenia mahogani JACQ. Swietenialide E was first documented in 2003 (Saad, M. M. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120303D          

112119  0  0  0  0            999 V2000
    5.4602    3.5958    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.1523    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    2.8387    2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    2.9297    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.3668    2.9638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4882    1.0526    2.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1715   -0.2900    2.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5572   -0.1688    3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.9228    3.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0133   -0.7322    2.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2916   -1.1353    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.6471    2.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6725   -1.1065    3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.1764    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.1711    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0163   -0.8809    0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1650   -1.9422   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0245   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -3.2740   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.1536   -1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.4984    1.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0941   -2.8820    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -3.9102    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.1944    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -3.8167    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -1.3459    1.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7541   -0.8970    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.3151    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.9751    1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -0.8518   -0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5554    0.6158   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -1.4919   -1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -1.8856   -2.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6360   -1.5322   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2513   -0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6354    0.4456   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.8233   -1.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9942   -2.2004   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2433   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -2.1304   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -3.4016   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.6985   -1.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1321    2.1296   -2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.8118   -2.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6607    1.0062   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.8239   -3.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.0306   -5.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.2899   -3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    3.2392   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    4.0841   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    5.2770   -3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    5.2242   -2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.9832   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.6936   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0243    2.3957    0.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0930    3.4451    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    0.9929    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3496    0.7811    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.7913    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4361    1.5138    4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    4.5075    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    3.8216    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    2.8071    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    3.1824    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    2.2722    4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.1075    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.2770    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.4392    4.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.1526    3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.9788    4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.4168    4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -0.7037    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.7728    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -2.1991    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.1197   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -3.5852   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -4.0871   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5222   -2.2920    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    0.8734   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.1819   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.9511   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -2.8675   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -2.3981   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -0.7123   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -1.2453   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.4033    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -0.4960   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.9662   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -3.9404    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -3.2281    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -3.9896   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.5887   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.9689   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    3.1983   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.3874   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    0.5186   -5.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2903   -5.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.9569   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    5.4602    3.5958    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.1523    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6902   -3.9102    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.1944    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120303D          

112119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0026682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])OC([H])=C2[H])[C@@](O[H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23O[C@@]4(O[C@]12[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1(O4)[C@](OC(=O)C([H])([H])[H])([C@@]2([H])OC(=O)[C@]1(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O19/c1-19-34(7,56-19)31(48)55-29-32(5)18-38-35(8,24(32)14-26(46)50-10)40-25(45)15-33(6,28(53-20(2)42)23-12-13-52-17-23)37(49,16-27(47)51-11)41(40,60-36(9,58-38)59-40)30(54-21(3)43)39(29,38)57-22(4)44/h12-13,17,19,24-25,28-30,45,49H,14-16,18H2,1-11H3/t19-,24+,25-,28+,29+,30-,32-,33+,34+,35-,36+,37+,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
YUCRVNFAFCVZRF-XMYXXLIGSA-N

> <FORMULA>
C41H52O19

> <MOLECULAR_WEIGHT>
848.848

> <EXACT_MASS>
848.310279454

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.23697872596865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,5R,6S,7R,8R,10S,12R,13R,15S,16S)-2,3-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-13,16-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.088867760999997

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.883366004489748

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.754954513147819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471464018351886

> <JCHEM_POLAR_SURFACE_AREA>
251.61999999999995

> <JCHEM_REFRACTIVITY>
192.27129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,5R,6S,7R,8R,10S,12R,13R,15S,16S)-2,3-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-13,16-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    5.4602    3.5958    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.1523    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    2.8387    2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    2.9297    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.3668    2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.0526    2.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1715   -0.2900    2.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5572   -0.1688    3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.9228    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.7322    2.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2916   -1.1353    3.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.6471    2.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6725   -1.1065    3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.1764    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.1711    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0163   -0.8809    0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1650   -1.9422   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0245   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -3.2740   -2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.1536   -1.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.4984    1.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0941   -2.8820    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -3.9102    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.1944    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -3.8167    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -1.3459    1.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7541   -0.8970    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -1.3151    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.9751    1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -0.8518   -0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5554    0.6158   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -1.4919   -1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -1.8856   -2.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6360   -1.5322   -3.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.2513   -0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6354    0.4456   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.8233   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -2.2004   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2433   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -2.1304   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783   -3.4016   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.6985   -1.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1321    2.1296   -2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.8118   -2.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6607    1.0062   -3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.8239   -3.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.0306   -5.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.2899   -3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    3.2392   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    4.0841   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    5.2770   -3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    5.2242   -2.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.9832   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.6936   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    2.3957    0.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0930    3.4451    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    0.9929    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3496    0.7811    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.7913    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4361    1.5138    4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    4.5075    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    3.8216    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378    2.8071    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    3.1824    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    2.2722    4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.1075    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.2770    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.4392    4.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.1526    3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.9788    4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.4168    4.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -0.7037    4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -0.7728    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -2.1991    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.1197   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -3.5852   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -4.0871   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -3.0836   -3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -5.1436    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -5.3836    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -6.0176    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -2.2920    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9449   -2.3981   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -0.7123   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -1.2453   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.4033    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -0.4960   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.9662   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4247   -3.2281    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -3.9896   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.5887   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.9689   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    3.1983   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    1.3874   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    0.5186   -5.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2903   -5.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.9569   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    3.8512   -4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    6.2075   -3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    3.7799   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    3.7249   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.7129    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    2.4714    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    4.2995    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.4714    4.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.5754    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.0761    4.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  1
 42 44  1  0
 44 45  1  0
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 57 15  1  0
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  7 26  1  0
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 60110  1  0
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 47101  1  0
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 50103  1  0
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  1 61  1  0
  1 62  1  0
  1 63  1  0
 19 76  1  0
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 43 96  1  0
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 13 72  1  0
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 24 79  1  0
 24 80  1  0
 24 81  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       5.460   3.596   2.289  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.290   3.152   2.979  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.252   2.839   2.162  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.252   2.930   0.941  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.062   2.367   2.964  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.488   1.053   2.400  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.172  -0.290   2.931  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.557  -0.169   3.541  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.142  -0.923   3.890  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.013  -0.732   2.914  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.292  -1.135   3.378  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.348  -0.647   2.530  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.672  -1.107   3.104  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.169  -1.176   1.228  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.363  -0.171   0.526  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.016  -0.881   0.269  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.165  -1.942  -0.699  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.739  -2.025  -1.709  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.555  -3.274  -2.514  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.550  -1.154  -1.981  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.533  -1.498   1.611  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.094  -2.882   1.809  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.690  -3.910   1.157  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.007  -5.194   1.483  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.651  -3.817   0.408  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.090  -1.346   1.796  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.754  -0.897   0.613  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.039  -1.315   0.430  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.688  -1.975   1.229  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.579  -0.852  -0.881  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.555   0.616  -1.193  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.812  -1.492  -1.289  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.638  -1.886  -2.001  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.636  -1.532  -3.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.300   0.251  -0.713  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.635   0.446  -0.142  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.532  -0.823  -1.812  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.994  -2.200  -1.368  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.488  -3.243  -1.764  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.092  -2.130  -0.567  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.578  -3.402  -0.132  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.980   1.698  -1.326  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.132   2.130  -2.296  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.597   1.812  -2.107  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.661   1.006  -3.305  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.513   0.824  -3.980  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.273  -0.031  -5.186  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.599   1.290  -3.673  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.204   3.239  -2.435  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.707   4.084  -3.470  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.032   5.277  -3.372  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.874   5.224  -2.365  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.791   3.983  -1.824  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.046   2.694  -0.134  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.024   2.396   0.950  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.093   3.445   1.911  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.146   0.993   1.603  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.350   0.781   2.376  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.024   0.791   2.710  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.436   1.514   4.058  0.00  0.00           C+0
HETATM   61  H   UNK     0       5.249   4.508   1.722  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.228   3.822   3.034  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.838   2.807   1.631  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.335   3.182   2.891  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.331   2.272   4.020  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.615   1.107   1.316  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.269   0.277   2.841  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.545   0.439   4.451  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.946  -1.153   3.827  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.331  -1.979   4.121  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.041  -0.417   4.851  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.819  -0.704   4.112  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.511  -0.773   2.485  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.714  -2.199   3.168  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.661  -0.120  -0.116  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.523  -3.585  -2.917  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.180  -4.087  -1.888  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.143  -3.084  -3.333  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.048  -5.144   1.153  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.048  -5.384   2.558  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.486  -6.018   0.958  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.522  -2.292   2.147  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.156   0.873  -2.070  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.959   1.182  -0.347  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.529   0.951  -1.372  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.222  -2.868  -1.812  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.945  -2.398  -4.040  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.321  -0.712  -3.681  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.631  -1.245  -3.767  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.899  -0.403   0.268  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.314  -0.496  -2.508  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.634  -0.966  -2.412  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.803  -3.940   0.423  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.425  -3.228   0.538  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.926  -3.990  -0.987  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.098   1.589  -3.246  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.125   1.969  -1.864  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.085   3.198  -2.526  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.188   1.387  -1.476  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.330   0.519  -5.913  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.232  -0.290  -5.642  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.228  -0.957  -4.894  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.469   3.851  -4.201  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.068   6.207  -3.921  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.499   3.780  -1.031  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.915   3.725  -0.486  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.048   2.713   0.318  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.026   2.471   0.513  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.124   4.300   1.445  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.348   1.471   4.819  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.642   2.575   3.924  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.325   1.076   4.524  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64   65                                             
CONECT    6   59    7    5   66                                             
CONECT    7    6   26    8    9                                             
CONECT    8    7   67   68   69                                             
CONECT    9   10    7   70   71                                             
CONECT   10   59   21   11    9                                             
CONECT   11   10   12                                                       
CONECT   12   58   11   14   13                                             
CONECT   13   12   72   73   74                                             
CONECT   14   12   15                                                       
CONECT   15   16   57   35   14                                             
CONECT   16   15   21   17   75                                             
CONECT   17   18   16                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   76   77   78                                             
CONECT   20   18                                                            
CONECT   21   16   26   10   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   79   80   81                                             
CONECT   25   23                                                            
CONECT   26   21    7   27   82                                             
CONECT   27   26   28                                                       
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   33                                                       
CONECT   33   34   32   30   86                                             
CONECT   34   33   87   88   89                                             
CONECT   35   36   37   15   42                                             
CONECT   36   35   90                                                       
CONECT   37   35   38   91   92                                             
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   93   94   95                                             
CONECT   42   44   35   54   43                                             
CONECT   43   42   96   97   98                                             
CONECT   44   42   45   49   99                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46  100  101  102                                             
CONECT   48   46                                                            
CONECT   49   44   50   53                                                  
CONECT   50   49   51  103                                                  
CONECT   51   50   52  104                                                  
CONECT   52   51   53                                                       
CONECT   53   52   49  105                                                  
CONECT   54   55   42  106  107                                             
CONECT   55   54   56   57  108                                             
CONECT   56   55  109                                                       
CONECT   57   59   15   55   58                                             
CONECT   58   57   12                                                       
CONECT   59   57    6   10   60                                             
CONECT   60   59  110  111  112                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   16                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   55                                                            
CONECT  109   56                                                            
CONECT  110   60                                                            
CONECT  111   60                                                            
CONECT  112   60                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  238    0
END

RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
    5.4602    3.5958    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.1523    2.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂O₁₉

Average Mass

848.8480 Da

Monoisotopic Mass

848.31028 Da

IUPAC Name

(1S,2R,3S,4S,5R,6S,7R,8R,10S,12R,13R,15S,16S)-2,3-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-13,16-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-4-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])OC([H])=C2[H])[C@@](O[H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23O[C@@]4(O[C@]12[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1(O4)[C@](OC(=O)C([H])([H])[H])([C@@]2([H])OC(=O)[C@]1(O[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H52O19/c1-19-34(7,56-19)31(48)55-29-32(5)18-38-35(8,24(32)14-26(46)50-10)40-25(45)15-33(6,28(53-20(2)42)23-12-13-52-17-23)37(49,16-27(47)51-11)41(40,60-36(9,58-38)59-40)30(54-21(3)43)39(29,38)57-22(4)44/h12-13,17,19,24-25,28-30,45,49H,14-16,18H2,1-11H3/t19-,24+,25-,28+,29+,30-,32-,33+,34+,35-,36+,37+,38-,39+,40+,41+/m1/s1

InChI Key

YUCRVNFAFCVZRF-XMYXXLIGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Swietenia mahagoni	JEOL database	Saad, M. M. G., et al, Tetrahedron 59, 8027 (2003)

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	1.58	ALOGPS
logP	1.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	251.62 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	192.27 m³·mol⁻¹	ChemAxon
Polarizability	81.24 Å³	ChemAxon
Number of Rings	8	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

Saad, M. M. G., et al. (2003). Saad, M. M. G., et al, Tetrahedron 59, 8027 (2003). Tetrahedron.

Showing NP-Card for Swietenialide E (NP0026682)

MOL for NP0026682 (Swietenialide E)

3D MOL for NP0026682 (Swietenialide E)

3D SDF for NP0026682 (Swietenialide E)

3D-SDF for NP0026682 (Swietenialide E)

PDB for NP0026682 (Swietenialide E)

3D PDB for NP0026682 (Swietenialide E)

SMILES for NP0026682 (Swietenialide E)

INCHI for NP0026682 (Swietenialide E)

Structure for NP0026682 (Swietenialide E)

3D Structure for NP0026682 (Swietenialide E)