NP-MRD: Showing NP-Card for 12beta-acetoxyergost-5-ene-3beta,11beta,16-triol (NP0026352)

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Record Information

Version

2.0

Created at

2021-06-19 18:14:59 UTC

Updated at

2021-06-29 23:51:50 UTC

NP-MRD ID

NP0026352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12beta-acetoxyergost-5-ene-3beta,11beta,16-triol

Provided By

JEOL Database JEOL Logo

Description

12beta-acetoxyergost-5-ene-3beta,11beta,16-triol is found in Capnella lacertiliensis. 12beta-acetoxyergost-5-ene-3beta,11beta,16-triol was first documented in 2003 (Wright, A. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120153D          

 85 88  0  0  0  0            999 V2000
    3.5783    1.1066    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.5129    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5910    2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.1375    0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.7286    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9352   -2.1298    1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1427   -2.8773    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.9130    0.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3505   -2.9044   -0.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7007   -3.4593   -1.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9871   -7.2184    3.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.5783    1.1066    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.5129    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6029    1.8242   -3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.4467   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.0882   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    3.7014   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    3.2228   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    3.1086    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.7630    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    5.4384   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.7445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    4.5657    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    6.1626    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    5.2806   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    7.1411    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    7.2968   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    7.4635   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.6006   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    4.7628    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    5.0696   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.0783   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -1.5280   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.5936   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 10  9  1  0
 34 35  1  1
  8  9  1  0
 18 19  1  1
 13 12  1  0
 24 25  1  0
 18 17  1  0
 25 26  1  0
 18 12  1  0
 25 27  1  0
 27 28  1  0
  8  6  1  0
 28 29  1  0
  9 20  1  0
 29 31  1  0
 34  5  1  0
 31 32  1  0
  5  6  1  0
 29 30  1  0
 34 20  1  0
 31 33  1  0
 16 14  1  0
 20 58  1  1
 16 17  1  0
 24 63  1  1
 14 13  1  0
  8 42  1  1
 18  8  1  0
  9 43  1  6
 12 11  2  0
  5  4  1  0
 20 21  1  0
  4  2  1  0
 21 22  1  0
  2  3  2  0
 22 24  1  0
  2  1  1  0
 24 34  1  0
  6  7  1  0
 11 10  1  0
 22 23  1  0
 16 51  1  0
 16 52  1  0
 14 49  1  6
 13 47  1  0
 13 48  1  0
 17 53  1  0
 17 54  1  0
 11 46  1  0
 10 44  1  0
 10 45  1  0
  5 39  1  6
  6 40  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  6
 15 50  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 64  1  1
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 31 76  1  6
 32 77  1  0
 32 78  1  0
 32 79  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 41  1  0
 23 62  1  0
M  END


  Mrv1652306192120153D          

 85 88  0  0  0  0            999 V2000
    3.5783    1.1066    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.5129    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5910    2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.1375    0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.7286    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9352   -2.1298    1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1427   -2.8773    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.9130    0.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3505   -2.9044   -0.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7007   -3.4593   -1.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2232   -4.6165   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -5.0454    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -6.2528    1.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5745   -6.0080    2.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9871   -7.2184    3.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -5.5061    3.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -4.2338    2.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5096   -4.3709    1.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7076   -5.3019    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -1.4680   -1.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2518   -1.2087   -2.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4089    0.1743   -3.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5500    1.1413   -3.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.5712   -1.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1931    1.5567   -1.7800 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1051    1.4645   -3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    3.0293   -1.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326    3.3750   -0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8934    4.8714   -0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5446    5.1006    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    5.4080   -1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4288    6.9130   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    4.6654   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.8052   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4161   -1.5388   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    0.3087    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.7091    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.7577    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -0.0959    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.9867    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.2782    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -2.3205    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -3.5427   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.7640   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -2.6762   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -5.1284   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -7.1163    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -6.5564    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -5.2750    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -7.5060    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -5.3099    4.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -6.2871    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -3.9229    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4391    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -5.0561    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -5.2593   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -6.3521    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.8836   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.2293   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.9703   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    0.1044   -3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    0.8624   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0844   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.3441   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.8242   -3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.4467   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.0882   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    3.7014   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    3.2228   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    3.1086    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.7630    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    5.4384   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.7445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    4.5657    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    6.1626    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    5.2806   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    7.1411    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    7.2968   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    7.4635   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.6006   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    4.7628    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    5.0696   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.0783   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -1.5280   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.5936   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 34 35  1  1  0  0  0
  8  9  1  0  0  0  0
 18 19  1  1  0  0  0
 13 12  1  0  0  0  0
 24 25  1  0  0  0  0
 18 17  1  0  0  0  0
 25 26  1  0  0  0  0
 18 12  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8  6  1  0  0  0  0
 28 29  1  0  0  0  0
  9 20  1  0  0  0  0
 29 31  1  0  0  0  0
 34  5  1  0  0  0  0
 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 29 30  1  0  0  0  0
 34 20  1  0  0  0  0
 31 33  1  0  0  0  0
 16 14  1  0  0  0  0
 20 58  1  1  0  0  0
 16 17  1  0  0  0  0
 24 63  1  1  0  0  0
 14 13  1  0  0  0  0
  8 42  1  1  0  0  0
 18  8  1  0  0  0  0
  9 43  1  6  0  0  0
 12 11  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
  4  2  1  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  0  0  0  0
 22 24  1  0  0  0  0
  2  1  1  0  0  0  0
 24 34  1  0  0  0  0
  6  7  1  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 14 49  1  6  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 11 46  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  1  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 15 50  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 25 64  1  1  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  6  0  0  0
 31 76  1  6  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  7 41  1  0  0  0  0
 23 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18-,21-,22-,23-,24+,25-,26+,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
NLHKKMMSHLDPKW-NLMSHGDISA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.99177616209952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,13R,14R,15S,16S,17R)-14-[(2S,5S)-5,6-dimethylheptan-2-yl]-5,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.3045077963333345

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.9485457770392

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.837500651724522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972430972025092

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
138.70909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,13R,14R,15S,16S,17R)-14-[(2S,5S)-5,6-dimethylheptan-2-yl]-5,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.5783    1.1066    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.5129    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.5910    2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.1375    0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.7286    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9352   -2.1298    1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1427   -2.8773    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3505   -2.9044   -0.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1051    1.4645   -3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    3.0293   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5446    5.1006    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    5.4080   -1.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4288    6.9130   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    4.6654   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.8052   -1.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4161   -1.5388   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    0.3087    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.7091    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.7577    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -0.0959    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.9867    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.2782    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -2.3205    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -3.5427   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.7640   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -2.6762   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -5.1284   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -7.1163    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -6.5564    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -5.2750    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -7.5060    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -5.3099    4.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -6.2871    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -3.9229    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4391    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -5.0561    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -5.2593   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -6.3521    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.8836   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -1.2293   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.9703   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    0.1044   -3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    0.8624   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0844   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    1.3441   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.8242   -3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.4467   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.0882   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    3.7014   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    3.2228   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    3.1086    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    2.7630    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    5.4384   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.7445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    4.5657    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    6.1626    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    5.2806   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    7.1411    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    7.2968   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    7.4635   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.6006   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    4.7628    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    5.0696   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.0783   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -1.5280   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.5936   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 10  9  1  0
 34 35  1  1
  8  9  1  0
 18 19  1  1
 13 12  1  0
 24 25  1  0
 18 17  1  0
 25 26  1  0
 18 12  1  0
 25 27  1  0
 27 28  1  0
  8  6  1  0
 28 29  1  0
  9 20  1  0
 29 31  1  0
 34  5  1  0
 31 32  1  0
  5  6  1  0
 29 30  1  0
 34 20  1  0
 31 33  1  0
 16 14  1  0
 20 58  1  1
 16 17  1  0
 24 63  1  1
 14 13  1  0
  8 42  1  1
 18  8  1  0
  9 43  1  6
 12 11  2  0
  5  4  1  0
 20 21  1  0
  4  2  1  0
 21 22  1  0
  2  3  2  0
 22 24  1  0
  2  1  1  0
 24 34  1  0
  6  7  1  0
 11 10  1  0
 22 23  1  0
 16 51  1  0
 16 52  1  0
 14 49  1  6
 13 47  1  0
 13 48  1  0
 17 53  1  0
 17 54  1  0
 11 46  1  0
 10 44  1  0
 10 45  1  0
  5 39  1  6
  6 40  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  6
 15 50  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 64  1  1
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 31 76  1  6
 32 77  1  0
 32 78  1  0
 32 79  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 41  1  0
 23 62  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       3.578   1.107   2.543  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.252   0.513   2.180  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.246   0.591   2.868  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.345  -0.138   0.987  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.123  -0.729   0.493  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.935  -2.130   1.148  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.143  -2.877   1.010  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.289  -2.913   0.584  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.351  -2.904  -0.974  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.701  -3.459  -1.464  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.223  -4.617  -0.677  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.713  -5.045   0.491  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.314  -6.253   1.180  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.575  -6.008   2.667  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.987  -7.218   3.298  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.315  -5.506   3.363  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.792  -4.234   2.699  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.510  -4.371   1.172  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.708  -5.302   0.960  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.168  -1.468  -1.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.252  -1.209  -2.990  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.409   0.174  -3.168  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.550   1.141  -3.571  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.984   0.571  -1.777  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.193   1.557  -1.780  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.105   1.464  -3.010  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.722   3.029  -1.645  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.233   3.375  -0.231  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.893   4.871  -0.032  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.545   5.101   1.446  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.192   5.408  -1.009  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.429   6.913  -0.835  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.528   4.665  -0.922  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.162  -0.805  -1.058  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.416  -1.539  -1.588  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.300   0.309   2.733  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.469   1.709   3.450  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.928   1.758   1.738  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.271  -0.096   0.779  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.800  -1.987   2.225  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.874  -2.278   1.245  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.162  -2.321   0.906  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.444  -3.543  -1.376  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.600  -3.764  -2.513  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.469  -2.676  -1.437  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.079  -5.128  -1.114  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.648  -7.116   1.059  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.256  -6.556   0.705  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.381  -5.275   2.793  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.809  -7.506   2.866  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.534  -5.310   4.420  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.545  -6.287   3.365  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.118  -3.923   3.227  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.531  -3.439   2.866  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.532  -5.056   1.635  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.080  -5.259  -0.069  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.471  -6.352   1.163  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.993  -0.884  -1.045  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.286  -1.229  -3.349  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.313  -1.970  -3.540  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.167   0.104  -3.951  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.902   0.862  -4.434  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.170   1.084  -1.247  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.825   1.344  -0.912  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.603   1.824  -3.915  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.458   0.447  -3.188  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.995   2.088  -2.868  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.556   3.701  -1.885  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.938   3.223  -2.385  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.027   3.109   0.478  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.368   2.763   0.044  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.814   5.438  -0.231  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.356   4.745   2.091  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.365   4.566   1.735  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.406   6.163   1.667  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.186   5.281  -2.031  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.936   7.141   0.107  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.058   7.297  -1.646  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.517   7.463  -0.861  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.412   3.601  -1.144  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.984   4.763   0.068  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.239   5.070  -1.652  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.335  -1.078  -1.211  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.474  -1.528  -2.680  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.442  -2.594  -1.308  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    6    4   39                                             
CONECT    6    8    5    7   40                                             
CONECT    7    6   41                                                       
CONECT    8    9    6   42   18                                             
CONECT    9   10    8   20   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   12   10   46                                                  
CONECT   12   13   18   11                                                  
CONECT   13   12   14   47   48                                             
CONECT   14   15   16   13   49                                             
CONECT   15   14   50                                                       
CONECT   16   14   17   51   52                                             
CONECT   17   18   16   53   54                                             
CONECT   18   19   17   12    8                                             
CONECT   19   18   55   56   57                                             
CONECT   20    9   34   58   21                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   24   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   25   63   22   34                                             
CONECT   25   24   26   27   64                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   31   30   72                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   32   33   76                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   80   81   82                                             
CONECT   34   35    5   20   24                                             
CONECT   35   34   83   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    3.5783    1.1066    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₅

Average Mass

490.7250 Da

Monoisotopic Mass

490.36582 Da

IUPAC Name

(1S,2R,5S,10S,11S,13R,14R,15S,16S,17R)-14-[(2S,5S)-5,6-dimethylheptan-2-yl]-5,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

Traditional Name

(1S,2R,5S,10S,11S,13R,14R,15S,16S,17R)-14-[(2S,5S)-5,6-dimethylheptan-2-yl]-5,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18-,21-,22-,23-,24+,25-,26+,27+,28+,29-,30-/m0/s1

InChI Key

NLHKKMMSHLDPKW-NLMSHGDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Capnella lacertiliensis	JEOL database	Wright, A. D., et al, J. Nat. Prod. 66, 157 (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	4.42	ALOGPS
logP	4.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.71 m³·mol⁻¹	ChemAxon
Polarizability	57.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wright, A. D., et al. (2003). Wright, A. D., et al, J. Nat. Prod. 66, 157 (2003). J. Nat. Prod..

Showing NP-Card for 12beta-acetoxyergost-5-ene-3beta,11beta,16-triol (NP0026352)

MOL for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

3D MOL for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

3D SDF for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

3D-SDF for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

PDB for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

3D PDB for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

SMILES for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

INCHI for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

Structure for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)

3D Structure for NP0026352 (12beta-acetoxyergost-5-ene-3beta,11beta,16-triol)