NP-MRD: Showing NP-Card for 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate (NP0329935)

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Record Information

Version

2.0

Created at

2022-09-12 14:48:47 UTC

Updated at

2022-09-12 14:48:47 UTC

NP-MRD ID

NP0329935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate

Description

1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-9-yl 2-methylpropanoate 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. 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate is found in Chukrasia tabularis. 1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-9-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503302D          

 57 64  0  0  0  0            999 V2000
   -2.7295    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -2.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5134   -1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    0.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    3.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    4.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.2353    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  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
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 36 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 46 57  1  0  0  0  0
 51 57  1  0  0  0  0
M  END

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
    0.8139   -4.4988    2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -3.0803    3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.1909    1.8577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1808   -2.6103    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -1.3078   -0.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9142   -0.8864   -0.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1665   -0.7970   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -1.9772    0.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8109   -3.1190   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -4.3672   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -5.5550   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -4.6303    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -1.5792    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -1.3393    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4044   -1.1077    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -1.1897   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -1.4713   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4574    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    1.1751    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.7321    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    1.5470    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    2.5151    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    3.9473    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396    2.0048   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.4686    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1306    2.0950   -1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    3.3376   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    3.9094   -2.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3390    3.2453    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    4.1952   -0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4389    1.3463   -1.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3120    1.8841   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.0286    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    1.3094    0.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6281    1.5920    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.1231    0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9493   -0.5888    1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.8503    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -2.2855    2.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -2.6786    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5802   -2.9741    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -3.1228    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.2955    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.4457   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -1.7779   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -0.0451   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.3954   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -2.3193    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -5.2549   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -5.7299   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -6.4483   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -1.3433    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -0.8846    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0855    1.5588   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.3671   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868    2.8886   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8295    4.7398   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    3.1688   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    4.4033   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.0160    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.5529    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    3.4228    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0329935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CC3C4(O1)C(O2)C1(OC(C)=O)C(OC(C)=O)C2(C)CC1(O)C1(COC(=O)CC21)C4(O)C(OC(C)=O)C(OC(=O)C(C)C)C3(C)C(OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O17/c1-10-35-14-25-34(9,27(51-19(4)41)23-11-12-49-15-23)28(54-30(46)18(2)3)29(52-20(5)42)40(48)36-17-50-26(45)13-24(36)33(8)16-37(36,47)39(55-22(7)44,31(33)53-21(6)43)32(56-35)38(25,40)57-35/h11-12,15,18,24-25,27-29,31-32,47-48H,10,13-14,16-17H2,1-9H3

> <INCHI_KEY>
KLILUMICSGPZBU-UHFFFAOYSA-N

> <FORMULA>
C40H50O17

> <MOLECULAR_WEIGHT>
802.823

> <EXACT_MASS>
802.30480015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.95782898809814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.9494680759999978

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114353778646965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065547176579633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863418772732

> <JCHEM_POLAR_SURFACE_AREA>
229.85999999999996

> <JCHEM_REFRACTIVITY>
184.5406

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -5.095   3.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.756   2.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.285   1.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.298  -0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.709  -0.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.209  -1.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.225  -3.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.729  -2.123   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.702  -0.929   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.222  -1.174   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.770  -2.614   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.194   0.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.277  -3.563   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.763  -3.965   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.840  -5.503   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.401  -6.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.435  -4.852   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.295  -2.154   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.833  -3.597   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.147  -4.785   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.666  -4.529   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.391  -6.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.910  -6.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.590  -7.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.246  -0.968   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.745  -1.318   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.192  -2.792   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.692  -3.142   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.139  -3.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.909   0.563   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.070  -0.449   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.674   0.954   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.020   1.300   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.684   2.643   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.353   2.965   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.747   3.616   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.284   4.759   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.790   4.438   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.035   3.531   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.822   5.581   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.784   4.847   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.404   6.339   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.507   7.414   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.127   8.907   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.989   6.997   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.294   4.256   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.416   5.311   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.800   3.350   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.011   2.816   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.783   1.887   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.408   1.479   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.528  -0.046   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.786  -0.915   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.102  -0.161   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.413  -0.970   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.186   1.378   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.924   2.306   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33   35                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    6   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32   51                                             
CONECT   31   30                                                            
CONECT   32   30    5   33   34                                             
CONECT   33   32    3                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34    3                                                       
CONECT   36   34   37   41   49                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   48   57                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   36   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   30   52   57                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   46   51                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Value	Source
1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1,.0,.0,.0,.0,]docosan-9-yl 2-methylpropanoic acid	Generator
1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₀H₅₀O₁₇

Average Mass

802.8230 Da

Monoisotopic Mass

802.30480 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC12CC3C4(O1)C(O2)C1(OC(C)=O)C(OC(C)=O)C2(C)CC1(O)C1(COC(=O)CC21)C4(O)C(OC(C)=O)C(OC(=O)C(C)C)C3(C)C(OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C40H50O17/c1-10-35-14-25-34(9,27(51-19(4)41)23-11-12-49-15-23)28(54-30(46)18(2)3)29(52-20(5)42)40(48)36-17-50-26(45)13-24(36)33(8)16-37(36,47)39(55-22(7)44,31(33)53-21(6)43)32(56-35)38(25,40)57-35/h11-12,15,18,24-25,27-29,31-32,47-48H,10,13-14,16-17H2,1-9H3

InChI Key

KLILUMICSGPZBU-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Chukrasia tabularis	LOTUS Database	35616633

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
Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Delta valerolactone
Ketal
Delta_valerolactone
Oxane
Meta-dioxolane
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	2.01	ALOGPS
logP	0.95	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	229.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.54 m³·mol⁻¹	ChemAxon
Polarizability	78.96 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

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

75215005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate (NP0329935)

MOL for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

3D MOL for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

3D SDF for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

3D-SDF for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

PDB for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

3D PDB for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

SMILES for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

INCHI for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

Structure for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)

3D Structure for NP0329935 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl 2-methylpropanoate)