NP-MRD: Showing NP-Card for (-)-Swietenitin C (NP0081704)

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Record Information

Version

2.0

Created at

2022-04-29 02:47:09 UTC

Updated at

2022-04-29 02:47:09 UTC

NP-MRD ID

NP0081704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Swietenitin C

Description

(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-(acetyloxy)-8-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]Docosan-13-yl (2R,3S)-2,3-dimethyloxirane-2-carboxylate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (-)-Swietenitin C is found in Swietenia macrophylla . Based on a literature review very few articles have been published on (1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-(acetyloxy)-8-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]Docosan-13-yl (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204472D          

 58 66  0  0  1  0            999 V2000
    2.1526   -0.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    0.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5717   -0.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6365   -0.7937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0856   -1.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8587   -2.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4738   -1.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4437   -0.2250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0813    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    0.5318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2693    0.8057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1174   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -4.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5012   -1.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6670   -1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5264   -0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130    0.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7007    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    2.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2859    0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    1.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  6  0  0  0
  7 17  1  1  0  0  0
  7 18  1  0  0  0  0
  4 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  6  0  0  0
  5 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  6  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 26 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  1  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  2  0  0  0  0
 32 49  1  6  0  0  0
  3 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  2 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
    0.0081    4.0227   -3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    4.3145   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    3.0794   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    3.1633    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.8543   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.5956   -0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9004   -0.0634   -1.5805 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5795    0.7507   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.8373   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    2.6468   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    2.1789   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.7142   -0.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7965   -0.0615    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.1960    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.1572    2.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -0.1740    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    1.5731    3.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.5173    3.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0820    0.4934    5.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -2.1459   -1.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725   -2.9765   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53104  1  0
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 57106  1  0
 57107  1  0
 58108  1  1
M  END


  Mrv1652304292204472D          

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 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
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 45 46  2  0  0  0  0
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 44 48  2  0  0  0  0
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  2 54  1  6  0  0  0
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 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@]3(C)C[C@]22O[C@@]4(C)O[C@@]5(CC[C@@](C)([C@@H](OC(C)=O)C6=COC=C6)[C@@H](CC(=O)OC)[C@@]15O4)[C@@]21COC(=O)C[C@@H]31

> <INCHI_IDENTIFIER>
InChI=1S/C41H50O17/c1-10-26(44)52-31-40-25(16-27(45)48-9)33(5,29(51-21(3)42)23-11-14-49-17-23)12-13-38(40)37-19-50-28(46)15-24(37)34(6)18-39(37,57-36(8,56-38)58-40)41(31,55-22(4)43)30(34)53-32(47)35(7)20(2)54-35/h11,14,17,20,24-25,29-31H,10,12-13,15-16,18-19H2,1-9H3/t20-,24-,25+,29-,30-,31-,33+,34+,35+,36+,37-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
QSXQUOLQAOWCFW-JGFQQDSOSA-N

> <FORMULA>
C41H50O17

> <MOLECULAR_WEIGHT>
814.834

> <EXACT_MASS>
814.30480015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.54794130504902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-(acetyloxy)-8-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.1^{3,10}.0^{1,12}.0^{5,10}.0^{5,20}.0^{15,20}]docosan-13-yl (2R,3S)-2,3-dimethyloxirane-2-carboxylate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8716442419999986

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8463580834688758

> <JCHEM_POLAR_SURFACE_AREA>
211.15999999999997

> <JCHEM_REFRACTIVITY>
187.90700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-(acetyloxy)-8-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.1^{3,10}.0^{1,12}.0^{5,10}.0^{5,20}.0^{15,20}]docosan-13-yl (2R,3S)-2,3-dimethyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.018  -0.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.079   0.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.667  -0.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.788  -1.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.760  -3.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.203  -3.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.351  -2.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.295  -0.420   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.485   0.557   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.927   0.015   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.178  -1.504   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.117   0.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.569   1.504   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.286  -0.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.572   2.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.361   2.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.810  -2.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.602  -1.433   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.057  -5.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.739  -6.454   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.836  -7.991   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.374  -5.774   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.423  -4.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.824  -2.245   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.669  -3.015   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.661  -1.102   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.364  -2.132   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.845  -2.631   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.853   0.426   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.184  -2.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.983  -1.614   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.336  -0.113   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.824   0.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.175   1.815   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.051   2.868   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.577   2.422   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.401   4.368   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.278   5.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.148   0.298   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.534   1.789   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.018   2.201   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.403   3.692   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.116   1.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.247  -0.781   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.019  -2.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.398  -2.991   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.477  -1.892   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.766  -0.527   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.851   1.348   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.044   1.442   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.526   1.862   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.903   3.355   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.908   1.182   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.653   1.872   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.722   2.980   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.216   2.609   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.296   4.460   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.365   5.569   0.000  0.00  0.00           C+0
CONECT    1    2   24   27   33                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4    8   50                                             
CONECT    4    3    5   18   28                                             
CONECT    5    4    6   23   24                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8   17   18                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   16                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   12                                                       
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17    7                                                            
CONECT   18    7    4                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    5                                                       
CONECT   24    5    1   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26    1                                                       
CONECT   28   26    4                                                       
CONECT   29   26                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39   49                                             
CONECT   33   32    1   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   32   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44                                                       
CONECT   49   32                                                            
CONECT   50    3   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    2   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  132    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-(Acetyloxy)-8-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-(propanoyloxy)-2,4,18,22-tetraoxaheptacyclo[12.6.1.1,.0,.0,.0,.0,]docosan-13-yl (2R,3S)-2,3-dimethyloxirane-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₅₀O₁₇

Average Mass

814.8340 Da

Monoisotopic Mass

814.30480 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@]3(C)C[C@]22O[C@@]4(C)O[C@@]5(CC[C@@](C)([C@@H](OC(C)=O)C6=COC=C6)[C@@H](CC(=O)OC)[C@@]15O4)[C@@]21COC(=O)C[C@@H]31

InChI Identifier

InChI=1S/C41H50O17/c1-10-26(44)52-31-40-25(16-27(45)48-9)33(5,29(51-21(3)42)23-11-14-49-17-23)12-13-38(40)37-19-50-28(46)15-24(37)34(6)18-39(37,57-36(8,56-38)58-40)41(31,55-22(4)43)30(34)53-32(47)35(7)20(2)54-35/h11,14,17,20,24-25,29-31H,10,12-13,15-16,18-19H2,1-9H3/t20-,24-,25+,29-,30-,31-,33+,34+,35+,36+,37-,38-,39+,40+,41-/m0/s1

InChI Key

QSXQUOLQAOWCFW-JGFQQDSOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Swietenia macrophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Hexacarboxylic acid or derivatives
Diterpenoid
Diterpene lactone
Ortho ester
Delta_valerolactone
Dioxepane
Delta valerolactone
Carboxylic acid orthoester
1,3-dioxepane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxane
Meta-dioxane
Heteroaromatic compound
Methyl ester
Furan
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	2.87	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	211.16 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.91 m³·mol⁻¹	ChemAxon
Polarizability	79.55 Å³	ChemAxon
Number of Rings	9	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162897996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Swietenitin C (NP0081704)

MOL for NP0081704 ((-)-Swietenitin C)

3D MOL for NP0081704 ((-)-Swietenitin C)

3D SDF for NP0081704 ((-)-Swietenitin C)

3D-SDF for NP0081704 ((-)-Swietenitin C)

PDB for NP0081704 ((-)-Swietenitin C)

3D PDB for NP0081704 ((-)-Swietenitin C)

SMILES for NP0081704 ((-)-Swietenitin C)

INCHI for NP0081704 ((-)-Swietenitin C)

Structure for NP0081704 ((-)-Swietenitin C)

3D Structure for NP0081704 ((-)-Swietenitin C)