NP-MRD: Showing NP-Card for Swietenialide A (NP0026680)

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Record Information

Version

2.0

Created at

2021-06-19 18:30:32 UTC

Updated at

2021-06-29 23:52:22 UTC

NP-MRD ID

NP0026680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Swietenialide A

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120303D          

109116  0  0  0  0            999 V2000
    2.8514    4.0789    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.2067    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.9728    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    1.2129    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.2752    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.2391    2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.6878    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.0404    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1593    0.1109   -1.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089    0.9345   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    2.2283   -1.9541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7270    2.9288   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.9180   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    4.1774   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0555   -1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    0.7430   -1.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1836   -0.0594   -2.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3979   -0.2593   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1320    4.8818   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    3.1541    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9848    1.5292    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    1.0365    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    0.2363    2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.2160    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -1.1758   -1.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4963   -1.7257   -0.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7063   -3.1122   -0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -1.5346   -1.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6937   -2.1875   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.1963   -1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1739   -3.6526   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.1144    0.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0897   -3.4405    1.1366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7689   -3.2181    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.2247    3.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -4.2936    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -4.1775    4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.4968    0.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5569   -1.8621    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3112   -1.3737   -1.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5238    5.0780    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4013    0.2921    3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5276    1.7914    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.4781    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    3.1382   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5221    4.8809   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    4.5889    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4644    2.2008    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7201   -0.3808    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.3819   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.7696   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -1.2504    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
    2.8514    4.0789    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.2067    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.9728    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4559    1.2752    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120303D          

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M  END
> <DATABASE_ID>
NP0026680

> <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@@]2(O[C@]3(O[C@@]22[C@]4([H])O[C@@](OC([H])([H])[H])(O[C@@]44[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]4(O[H])[C@@](C([H])([H])[H])([C@@]5([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]12O3)C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O17/c1-12-20(2)28(45)52-29-31(4)19-36(46)33(6,23(31)15-25(43)47-9)39-24(42)16-32(5,27(51-21(3)41)22-13-14-50-18-22)37(17-26(44)48-10)40(39,57-35(8,54-37)56-39)30-38(29,36)55-34(7,49-11)53-30/h12-14,18,23-24,27,29-30,42,46H,15-17,19H2,1-11H3/b20-12-/t23-,24+,27-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
GSACHNDPLCWILD-FPLXPSEYSA-N

> <FORMULA>
C40H52O17

> <MOLECULAR_WEIGHT>
804.839

> <EXACT_MASS>
804.320450214

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.4099580016807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1^{2,5}.0^{1,12}.0^{3,7}.0^{7,11}.0^{12,16}]henicosan-6-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.2940250543333316

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.905472301321037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.985584304328011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.843540820487676

> <JCHEM_POLAR_SURFACE_AREA>
214.17999999999995

> <JCHEM_REFRACTIVITY>
188.95060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1^{2,5}.0^{1,12}.0^{3,7}.0^{7,11}.0^{12,16}]henicosan-6-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
    2.8514    4.0789    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.2067    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.9728    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    1.2129    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.2752    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.2391    2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.6878    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.0404    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1593    0.1109   -1.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089    0.9345   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    2.2283   -1.9541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7270    2.9288   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.9180   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    4.1774   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0555   -1.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    0.7430   -1.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1836   -0.0594   -2.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3979   -0.2593   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.1333   -3.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4424   -1.6507   -5.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -0.3809   -3.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    0.5304   -2.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3957    1.9344   -3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    2.5094   -4.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    3.4858   -3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.8472   -5.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    2.3470   -6.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.3350   -1.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1482    0.6179   -2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.2309   -0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6637    2.6173   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    3.4759    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    4.8818   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    3.1541    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.9839    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.5292    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    1.0365    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    0.2363    2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.2160    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -1.1758   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -1.7257   -0.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7063   -3.1122   -0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -1.5346   -1.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6937   -2.1875   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.1963   -1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1739   -3.6526   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.1144    0.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0897   -3.4405    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.2181    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.2247    3.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -4.2936    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -4.1775    4.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.4968    0.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5569   -1.8621    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.9059   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.3737   -1.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6495   -1.5323   -3.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    3.7143    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    5.0780    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    4.1763    4.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    3.6573    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.2921    3.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.9508    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7914    4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.4781    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    3.1382   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    3.8731   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    2.3011   -4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    4.0778   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    4.8809   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    4.5889    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.8682   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -2.3120   -5.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -0.8256   -6.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.2164   -5.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.6803   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    1.9334   -4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    1.7279   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    3.3792   -6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    2.2781   -5.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    0.1764   -3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.1828   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.6849   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    1.0067    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    5.5730    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    5.1071   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    5.0131   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    2.2008    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    1.1584    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.3808    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.3819   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.7696   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -1.2504    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -3.5418   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -4.2462   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -3.6672   -2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.2000   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.3778    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -4.0823    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -3.9961    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -5.0825    5.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -3.3160    5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.0985    4.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -2.9363    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -1.5651    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -1.3616    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -2.9777   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.3982   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.6923   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6
 17 18  1  6
 16 15  1  0
  3  2  2  0
 45 46  1  6
 22 21  1  0
 47 48  1  0
 28 30  1  0
 21 19  1  0
 30 31  1  0
 44 19  1  0
 22 23  1  6
 18 19  1  0
 31 32  1  0
  2  1  1  0
 32 33  1  0
 43 45  1  0
 32 34  2  0
  5  3  1  0
 30 35  1  0
 35 36  1  0
 17 16  1  0
  3  4  1  0
 45 47  1  0
 41 40  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 35  2  0
 16  9  1  0
 23 24  1  0
 43 17  1  0
 24 26  1  0
 47 53  1  0
 24 25  2  0
 17 22  1  0
 26 27  1  0
  9  8  1  0
 41 42  1  0
 53  8  1  0
 48 49  1  0
 22 28  1  0
 49 51  1  0
 45 56  1  0
 51 52  1  0
  9 56  1  0
 49 50  2  0
 28 40  1  0
 10 11  1  0
 15 11  1  0
 56 57  1  6
 11 12  1  0
 41 43  1  0
 11 13  1  1
 56 55  1  0
 13 14  1  0
 43 44  1  6
  8  7  1  0
 53 54  1  1
 19 20  1  6
  5  6  2  0
 28 29  1  6
  7  5  1  0
 53 55  1  0
  2 61  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 62  1  0
  4 63  1  0
  4 64  1  0
 41 93  1  1
 40 91  1  0
 40 92  1  0
 16 72  1  1
 47 98  1  1
  8 65  1  6
 57109  1  0
 55107  1  0
 55108  1  0
 54104  1  0
 54105  1  0
 54106  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 48 99  1  0
 48100  1  0
 30 84  1  1
 23 76  1  0
 23 77  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 42 94  1  0
 52101  1  0
 52102  1  0
 52103  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 29 81  1  0
 29 82  1  0
 29 83  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       2.851   4.079   3.403  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.654   3.207   3.609  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.432   1.973   3.115  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.170   1.213   3.397  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.456   1.275   2.293  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.648   1.239   2.553  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.847   0.688   1.231  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.698   0.040   0.280  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.159   0.111  -1.188  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.009   0.935  -1.999  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.404   2.228  -1.954  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.727   2.929  -3.267  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.933   2.918  -0.830  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.334   4.177  -0.573  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.994   2.055  -1.842  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.770   0.743  -1.323  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.184  -0.059  -2.200  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.398  -0.259  -3.510  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.635  -1.133  -3.940  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.442  -1.651  -5.341  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.842  -0.381  -3.804  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.575   0.530  -2.678  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.396   1.934  -3.319  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.553   2.509  -4.093  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.194   3.486  -3.722  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.749   1.847  -5.263  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.832   2.347  -6.046  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.774   0.335  -1.645  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.148   0.618  -2.319  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.628   1.231  -0.353  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.664   2.617  -0.739  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.924   3.476   0.013  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.132   4.882  -0.459  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.169   3.154   0.919  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.668   0.984   0.713  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.985   1.529   0.797  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.543   1.036   1.952  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.660   0.236   2.598  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.526   0.216   1.854  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.820  -1.176  -1.276  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.496  -1.726  -0.750  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.706  -3.112  -0.489  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.306  -1.535  -1.726  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.694  -2.188  -2.977  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.066  -2.196  -1.203  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.174  -3.653  -1.748  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.304  -2.114   0.379  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.090  -3.441   1.137  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.769  -3.218   2.599  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.212  -2.225   3.048  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.168  -4.294   3.332  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.897  -4.178   4.729  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.762  -1.497   0.521  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.557  -1.862   1.764  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.444  -1.906  -0.777  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.311  -1.374  -1.660  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.650  -1.532  -3.019  0.00  0.00           O+0
HETATM   58  H   UNK     0       3.533   3.714   2.631  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.524   5.078   3.097  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.406   4.176   4.340  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.878   3.657   4.226  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.401   0.292   3.941  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.352   0.951   2.472  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.528   1.791   4.012  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.706   0.478   0.307  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.799   3.138  -3.346  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.184   3.873  -3.369  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.443   2.301  -4.119  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.260   4.078  -0.396  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.522   4.881  -1.387  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.789   4.589   0.332  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.290   0.868  -0.356  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.265  -2.312  -5.630  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.402  -0.826  -6.059  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.491  -2.216  -5.422  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.131   2.680  -2.568  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.560   1.933  -4.032  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.915   1.728  -6.944  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.637   3.379  -6.353  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.772   2.278  -5.490  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.214   0.176  -3.319  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.972   0.183  -1.741  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.363   1.685  -2.403  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.661   1.007   0.098  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.663   5.573   0.247  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.201   5.107  -0.499  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.675   5.013  -1.442  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.464   2.201   0.098  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.504   1.158   2.433  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.720  -0.381   2.262  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.607  -1.382  -0.539  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.136  -1.770  -2.146  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.294  -1.250   0.211  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.832  -3.542  -1.359  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.287  -4.246  -1.511  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.287  -3.667  -2.837  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.028  -4.200  -1.341  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.619  -1.378   0.804  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.972  -4.082   1.046  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.236  -3.996   0.742  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.262  -5.082   5.222  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.423  -3.316   5.151  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.181  -4.098   4.904  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.758  -2.936   1.817  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.034  -1.565   2.677  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.532  -1.362   1.764  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.634  -2.978  -0.868  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.398  -1.398  -0.965  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.064  -0.692  -3.300  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    3    1   61                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   62   63   64                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   53    7   65                                             
CONECT    9   10   16    8   56                                             
CONECT   10    9   11                                                       
CONECT   11   10   15   12   13                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   14                                                       
CONECT   14   13   69   70   71                                             
CONECT   15   16   11                                                       
CONECT   16   15   17    9   72                                             
CONECT   17   18   16   43   22                                             
CONECT   18   17   19                                                       
CONECT   19   21   44   18   20                                             
CONECT   20   19   73   74   75                                             
CONECT   21   22   19                                                       
CONECT   22   21   23   17   28                                             
CONECT   23   22   24   76   77                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   78   79   80                                             
CONECT   28   30   22   40   29                                             
CONECT   29   28   81   82   83                                             
CONECT   30   28   31   35   84                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   85   86   87                                             
CONECT   34   32                                                            
CONECT   35   30   36   39                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   38   89                                                  
CONECT   38   37   39                                                       
CONECT   39   38   35   90                                                  
CONECT   40   41   28   91   92                                             
CONECT   41   40   42   43   93                                             
CONECT   42   41   94                                                       
CONECT   43   45   17   41   44                                             
CONECT   44   19   43                                                       
CONECT   45   46   43   47   56                                             
CONECT   46   45   95   96   97                                             
CONECT   47   48   45   53   98                                             
CONECT   48   47   49   99  100                                             
CONECT   49   48   51   50                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51  101  102  103                                             
CONECT   53   47    8   54   55                                             
CONECT   54   53  104  105  106                                             
CONECT   55   56   53  107  108                                             
CONECT   56   45    9   57   55                                             
CONECT   57   56  109                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    8                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   16                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   52                                                            
CONECT  102   52                                                            
CONECT  103   52                                                            
CONECT  104   54                                                            
CONECT  105   54                                                            
CONECT  106   54                                                            
CONECT  107   55                                                            
CONECT  108   55                                                            
CONECT  109   57                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  232    0
END

RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
    2.8514    4.0789    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    3.2067    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.9728    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    1.2129    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.2752    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.2391    2.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.6878    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.0404    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1593    0.1109   -1.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089    0.9345   -1.9993 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

C₄₀H₅₂O₁₇

Average Mass

804.8390 Da

Monoisotopic Mass

804.32045 Da

IUPAC Name

(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1^{2,5}.0^{1,12}.0^{3,7}.0^{7,11}.0^{12,16}]henicosan-6-yl (2Z)-2-methylbut-2-enoate

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@@]2(O[C@]3(O[C@@]22[C@]4([H])O[C@@](OC([H])([H])[H])(O[C@@]44[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]4(O[H])[C@@](C([H])([H])[H])([C@@]5([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]12O3)C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C40H52O17/c1-12-20(2)28(45)52-29-31(4)19-36(46)33(6,23(31)15-25(43)47-9)39-24(42)16-32(5,27(51-21(3)41)22-13-14-50-18-22)37(17-26(44)48-10)40(39,57-35(8,54-37)56-39)30-38(29,36)55-34(7,49-11)53-30/h12-14,18,23-24,27,29-30,42,46H,15-17,19H2,1-11H3/b20-12-/t23-,24+,27-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1

InChI Key

GSACHNDPLCWILD-FPLXPSEYSA-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	2.36	ALOGPS
logP	3.29	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	214.18 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	188.95 m³·mol⁻¹	ChemAxon
Polarizability	79.41 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 A (NP0026680)

MOL for NP0026680 (Swietenialide A)

3D MOL for NP0026680 (Swietenialide A)

3D SDF for NP0026680 (Swietenialide A)

3D-SDF for NP0026680 (Swietenialide A)

PDB for NP0026680 (Swietenialide A)

3D PDB for NP0026680 (Swietenialide A)

SMILES for NP0026680 (Swietenialide A)

INCHI for NP0026680 (Swietenialide A)

Structure for NP0026680 (Swietenialide A)

3D Structure for NP0026680 (Swietenialide A)