NP-MRD: Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0252164)

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Record Information

Version

2.0

Created at

2022-09-07 15:35:30 UTC

Updated at

2022-09-07 15:35:30 UTC

NP-MRD ID

NP0252164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one

Description

4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-9,11,12,13-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group. 4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-9,11,12,13-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518382D          

 58 65  0  0  0  0            999 V2000
    8.4420    8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    8.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859    8.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    8.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    9.4332    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 22 45  1  0  0  0  0
 17 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
    1.5993    0.1940    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.9723    1.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1611   -2.1550    2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -3.0788    1.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3287   -2.6544    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -3.5706    0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8391   -3.6684   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -2.5769   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -2.5145   -0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7337   -3.8309    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.2049    1.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4559   -2.0659    2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225   -0.9992    2.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4663   -1.0402    2.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -1.3490    0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9767   -1.4496   -0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3745   -0.1069   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    0.8198   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910    0.8791   -0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6331    1.9743    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    1.2001   -1.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5541    2.2126   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006    2.0390   -3.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    3.2876   -4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    3.4719   -5.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101    4.2454   -3.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    3.6383   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652   -0.1555   -1.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4309   -0.1099   -2.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   -1.0416   -0.6412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7857   -2.3296   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8443   -0.0971    1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -3.3225    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -3.1816    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -2.7007    1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4126   -3.0607    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.1868    1.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0290   -0.5329    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.2452    1.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5446    1.5980    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    2.4115    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    2.4176    0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5374    2.2637   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986    3.3887   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9855    3.8987   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    3.1355   -2.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7538    1.7834   -2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349    2.9910   -2.7184 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5444    3.3815   -3.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759    3.7275   -1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8487    3.5442   -1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    3.2126   -0.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0378   -0.3960    0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3709    0.0478    3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    0.3214    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.7296    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -4.0693    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -4.5795    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -3.4689   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -4.6833   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -2.7176   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.6131   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.9838    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -3.7809   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -4.6914   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.2369    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -2.9801    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9658    0.0050    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4840   -2.3536    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4645    2.6961    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1763    4.0653   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843   -0.5033   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6442   -0.9396   -2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536   -1.0718   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171518382D          

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M  END
> <DATABASE_ID>
NP0252164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(C4)CC(O)C4C5CCC5(C)C(C(O)C(O)C45O)C4=CC(=O)OC4)OC3C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3

> <INCHI_KEY>
QZIQGKGBJXWEFK-UHFFFAOYSA-N

> <FORMULA>
C40H62O18

> <MOLECULAR_WEIGHT>
830.918

> <EXACT_MASS>
830.393615156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.00710910102751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-9,11,12,13-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.0373746956666654

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.889922079108139

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.797343073179894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182606379343

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
194.53660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-9,11,12,13-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.758  15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.242  14.983   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.719  13.534   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.203  13.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.820   3.618   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.211  14.441   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.695  14.170   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.734  15.889   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.741  17.066   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.250  16.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.773  17.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   47                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   26   30   38                                             
CONECT   38   37                                                            
CONECT   39   32   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   39                                                       
CONECT   45   22   17                                                       
CONECT   46   15   47                                                       
CONECT   47   46   11   48                                                  
CONECT   48   47                                                            
CONECT   49    9   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
CONECT   53    4   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₈

Average Mass

830.9180 Da

Monoisotopic Mass

830.39362 Da

IUPAC Name

4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-9,11,12,13-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(C4)CC(O)C4C5CCC5(C)C(C(O)C(O)C45O)C4=CC(=O)OC4)OC3C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3

InChI Key

QZIQGKGBJXWEFK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl thiocyanates

Direct Parent

Benzyl thiocyanates

Alternative Parents

Substituents

Benzyl thiocyanate
Sulfenyl compound
Thiocyanate
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

thiocyanates (CHEBI:16017 )
a small molecule (CPD-65 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	194.54 m³·mol⁻¹	ChemAxon
Polarizability	87.01 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0252164)

MOL for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D MOL for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D SDF for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D-SDF for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

PDB for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D PDB for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

SMILES for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

INCHI for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

Structure for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D Structure for NP0252164 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-2,3,3a,4-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)