NP-MRD: Showing NP-Card for erythrophlesin B (NP0038338)

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Record Information

Version

2.0

Created at

2021-06-20 21:03:22 UTC

Updated at

2021-06-30 00:11:04 UTC

NP-MRD ID

NP0038338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythrophlesin B

Provided By

JEOL Database JEOL Logo

Description

Methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. erythrophlesin B is found in Erythrophleum succirubrum. erythrophlesin B was first documented in 2009 (Miyagawa, T., et al.). Based on a literature review very few articles have been published on methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123033D          

115120  0  0  0  0            999 V2000
   11.1203    0.5376    6.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -0.3291    6.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776   -0.4049    5.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    0.1875    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.3331    5.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.7712    4.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -1.4107    3.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8359   -0.7577    3.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6243   -1.6443    3.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -2.1002    5.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5882   -3.0566    5.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6273   -3.3251    6.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.5046    4.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -2.6157    5.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.0074    3.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -0.9795    3.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0513    0.3513    3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.6735    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7717   -0.3558    1.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7635   -1.4489    1.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5144   -1.1602    0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.5111   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.0724   -1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.0804   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.3642   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.1989   -3.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3709   -4.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4949   -0.7738   -4.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0926    0.0118   -3.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4985    0.5322   -3.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9435    1.3762   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527    1.2835   -5.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    2.3353   -5.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    0.5591   -6.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1915    1.1949   -7.8140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7039    1.3742   -8.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.5680   -8.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9534   -9.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    3.3223   -6.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    4.6382   -7.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.1880   -8.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2102   -0.2093   -8.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9921   -0.8114   -7.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4764    0.0888   -6.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4971    1.2781   -5.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -0.7971   -2.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1214   -1.9166   -2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -1.6432    3.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3639   -2.7978    3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.3908    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.4497    3.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -0.3309    5.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.7712    5.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -2.7080    5.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3653   -4.1194    4.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8047    1.5633    6.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268    0.1815    5.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6203    0.5269    7.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736   -1.6719    6.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080   -2.3145    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   -0.7334    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   -0.5381    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    0.2027    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -2.5495    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -1.2060    5.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -4.0140    4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -3.4419    7.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -2.9208    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.1955    5.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    0.9080    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.0341    3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.5395    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.1682    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.6227    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.2504    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -2.4014    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.4626   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.5976   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -3.0755   -3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.5765   -4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.0183   -5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.6301   -4.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.8851   -3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -0.2878   -3.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    2.0714   -3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386   -0.3703   -6.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2627    0.4594   -7.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.6210   -9.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.1919   -7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    5.2021   -7.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    4.5919   -7.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    5.1490   -6.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    0.5940   -9.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -0.7218   -8.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.9479   -9.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.6530   -8.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.7739   -7.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.0385   -7.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    1.9959   -5.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.9480   -5.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.8241   -6.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -0.0918   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -2.5316   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -1.5025   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -2.5791   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.6045    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.9349    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -3.7460    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    0.7273    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    0.6999    6.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.7182    5.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -2.8001    6.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   -4.8542    5.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -4.4318    4.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -4.1861    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0  0  0  0
 37 38  2  0  0  0  0
 25 46  1  0  0  0  0
 42 43  1  0  0  0  0
 41 35  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  1  0  0  0  0
 30 31  1  0  0  0  0
 44 43  1  0  0  0  0
 29 83  1  1  0  0  0
 44 34  1  0  0  0  0
 46 47  1  0  0  0  0
 44 28  1  0  0  0  0
 28 82  1  6  0  0  0
 19 18  1  0  0  0  0
 20 48  1  0  0  0  0
 48 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 16  9  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 54  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
  6 54  1  0  0  0  0
 34 32  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   11.1203    0.5376    6.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -0.3291    6.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776   -0.4049    5.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    0.1875    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.3331    5.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.7712    4.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -1.4107    3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -0.7577    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.6443    3.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -2.1002    5.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5882   -3.0566    5.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6273   -3.3251    6.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.5046    4.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -2.6157    5.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.0074    3.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -0.9795    3.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0513    0.3513    3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123033D          

115120  0  0  0  0            999 V2000
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    2.6952   -3.4419    7.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1669    0.9080    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7291   -4.8542    5.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -4.4318    4.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -4.1861    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)[C@@]2([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])\C(=C(\[H])C(=O)O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)[C@]([H])(O[H])[C@@]5([H])[C@]([H])(\C(=C(/[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C([H])([H])[H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O12/c1-21-23(19-28(44)52-7)11-14-26-31(21)33(47)35(49)37-41(26,4)18-15-27(43(37,6)39(51)54-9)55-29(45)20-24-12-13-25-30(22(24)2)32(46)34(48)36-40(25,3)16-10-17-42(36,5)38(50)53-8/h19-22,25-27,30-33,36-37,46-47H,10-18H2,1-9H3/b23-19+,24-20+/t21-,22-,25-,26-,27-,30-,31-,32+,33+,36+,37+,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
LPODFQNVLVDWFE-PWPAFYKPSA-N

> <FORMULA>
C43H60O12

> <MOLECULAR_WEIGHT>
768.941

> <EXACT_MASS>
768.408477372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1461006915849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
5.700579270333335

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42662536870715

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825049244439676

> <JCHEM_PKA_STRONGEST_BASIC>
-3.617938557791315

> <JCHEM_POLAR_SURFACE_AREA>
179.79999999999998

> <JCHEM_REFRACTIVITY>
200.50820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   11.1203    0.5376    6.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -0.3291    6.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776   -0.4049    5.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    0.1875    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.3331    5.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.7712    4.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -1.4107    3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -0.7577    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.6443    3.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -2.1002    5.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5882   -3.0566    5.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6273   -3.3251    6.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.5046    4.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -2.6157    5.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.0074    3.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2174   -0.9795    3.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0513    0.3513    3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.6735    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.3558    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.4489    1.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5144   -1.1602    0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -1.5111   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.0724   -1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.0804   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.3642   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.1989   -3.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3709   -4.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -0.7738   -4.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0926    0.0118   -3.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4985    0.5322   -3.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9435    1.3762   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527    1.2835   -5.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    2.3353   -5.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    0.5591   -6.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1915    1.1949   -7.8140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7039    1.3742   -8.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.5680   -8.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    2.9534   -9.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    3.3223   -6.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    4.6382   -7.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    0.1880   -8.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.2093   -8.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -0.8114   -7.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    0.0888   -6.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4971    1.2781   -5.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -0.7971   -2.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1214   -1.9166   -2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -1.6432    3.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3639   -2.7978    3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.3908    3.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.4497    3.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -0.3309    5.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.7712    5.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -2.7080    5.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3653   -4.1194    4.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8047    1.5633    6.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268    0.1815    5.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6203    0.5269    7.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736   -1.6719    6.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080   -2.3145    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      11.120   0.538   6.663  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.988  -0.329   6.739  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.278  -0.405   5.582  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.530   0.188   4.549  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.144  -1.333   5.820  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.237  -1.771   4.923  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.178  -1.411   3.461  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.836  -0.758   3.138  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.624  -1.644   3.520  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.728  -2.100   5.003  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.588  -3.057   5.369  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.627  -3.325   6.768  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.218  -2.505   4.980  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.285  -2.616   5.775  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.080  -2.007   3.537  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.217  -0.980   3.187  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.051   0.351   3.958  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.163  -0.674   1.662  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.772  -0.356   1.123  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.764  -1.449   1.486  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.514  -1.160   0.887  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.677  -1.511  -0.414  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.149  -2.072  -1.111  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.038  -1.080  -0.817  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.681  -1.364  -1.968  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.153  -2.199  -3.105  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.115  -1.371  -4.387  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.495  -0.774  -4.759  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.093   0.012  -3.556  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.498   0.532  -3.875  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.944   1.376  -2.816  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.553   1.284  -5.204  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.190   2.335  -5.272  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.942   0.559  -6.406  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.191   1.195  -7.814  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.704   1.374  -8.085  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.559   2.568  -8.097  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.253   2.953  -9.221  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.416   3.322  -6.982  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.909   4.638  -7.208  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.664   0.188  -8.875  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.210  -0.209  -8.653  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.992  -0.811  -7.268  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.476   0.089  -6.096  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.497   1.278  -5.958  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.074  -0.797  -2.220  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.121  -1.917  -2.136  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.636  -1.643   3.032  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.364  -2.798   3.277  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.005  -0.391   3.668  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.650   0.450   3.065  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.231  -0.331   5.004  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.385   0.771   5.673  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.120  -2.708   5.367  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.365  -4.119   4.814  0.00  0.00           C+0
HETATM   56  H   UNK     0      10.805   1.563   6.448  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.827   0.182   5.907  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.620   0.527   7.636  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.074  -1.672   6.851  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.308  -2.314   2.854  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.974  -0.733   3.151  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.822  -0.538   2.065  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.794   0.203   3.662  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.698  -2.550   2.899  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.627  -1.206   5.636  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.682  -4.014   4.845  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.695  -3.442   7.049  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.332  -2.921   2.970  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.976   0.196   5.038  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.167   0.908   3.643  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.887   1.034   3.781  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.547  -1.540   1.106  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.821   0.168   1.415  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.431   0.623   1.478  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.831  -0.250   0.033  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.123  -2.401   1.069  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.533  -0.463  -0.070  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.154  -2.598  -2.920  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.796  -3.075  -3.247  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.373  -0.577  -4.255  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.752  -2.018  -5.192  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.160  -1.630  -4.948  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.449   0.885  -3.374  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.218  -0.288  -3.969  0.00  0.00           H+0
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HETATM   86  H   UNK     0      -5.539  -0.370  -6.432  0.00  0.00           H+0
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HETATM   88  H   UNK     0      -6.887   1.621  -9.139  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.137   2.192  -7.502  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.583   5.202  -7.861  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.902   4.592  -7.634  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.853   5.149  -6.243  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.767   0.594  -9.889  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.280  -0.722  -8.853  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.922  -0.948  -9.410  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.552   0.653  -8.804  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.520  -1.774  -7.228  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.925  -1.038  -7.164  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.822   1.996  -5.200  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.490   0.948  -5.689  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.371   1.824  -6.895  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.316  -0.092  -1.413  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.967  -2.532  -1.242  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.132  -1.502  -2.062  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.094  -2.579  -3.006  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.327  -2.604   2.789  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.594  -2.935   4.337  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.022  -3.746   2.887  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.473   0.727   5.561  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.142   0.700   6.736  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.008   1.718   5.290  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.155  -2.800   6.462  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.729  -4.854   5.317  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.402  -4.432   4.983  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.167  -4.186   3.740  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   59                                                  
CONECT    6    7   54    5                                                  
CONECT    7    6    8   60   61                                             
CONECT    8    9    7   62   63                                             
CONECT    9   16   10    8   64                                             
CONECT   10   11    9   54   65                                             
CONECT   11   13   10   12   66                                             
CONECT   12   11   67                                                       
CONECT   13   15   11   14                                                  
CONECT   14   13                                                            
CONECT   15   48   16   13   68                                             
CONECT   16   18   15    9   17                                             
CONECT   17   16   69   70   71                                             
CONECT   18   19   16   72   73                                             
CONECT   19   18   20   74   75                                             
CONECT   20   48   19   21   76                                             
CONECT   21   20   22                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   77                                                  
CONECT   25   46   24   26                                                  
CONECT   26   25   27   78   79                                             
CONECT   27   28   26   80   81                                             
CONECT   28   44   82   29   27                                             
CONECT   29   83   30   28   46                                             
CONECT   30   31   32   29   84                                             
CONECT   31   30   85                                                       
CONECT   32   33   34   30                                                  
CONECT   33   32                                                            
CONECT   34   35   44   32   86                                             
CONECT   35   41   34   37   36                                             
CONECT   36   35   87   88   89                                             
CONECT   37   38   35   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   90   91   92                                             
CONECT   41   42   35   93   94                                             
CONECT   42   41   43   95   96                                             
CONECT   43   42   44   97   98                                             
CONECT   44   43   34   28   45                                             
CONECT   45   44   99  100  101                                             
CONECT   46   25   47   29  102                                             
CONECT   47   46  103  104  105                                             
CONECT   48   20   15   49   50                                             
CONECT   49   48  106  107  108                                             
CONECT   50   48   52   51                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52  109  110  111                                             
CONECT   54   10    6   55  112                                             
CONECT   55   54  113  114  115                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   55                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   11.1203    0.5376    6.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -0.3291    6.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53111  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2S,4ar,4BS,7E,8R,8as,9R,10ar)-2-({2-[(1R,2E,4as,4BR,8S,8ar,10R,10as)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylic acid	Generator

Chemical Formula

C₄₃H₆₀O₁₂

Average Mass

768.9410 Da

Monoisotopic Mass

768.40848 Da

IUPAC Name

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)[C@@]2([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])\C(=C(\[H])C(=O)O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)[C@]([H])(O[H])[C@@]5([H])[C@]([H])(\C(=C(/[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C([H])([H])[H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C43H60O12/c1-21-23(19-28(44)52-7)11-14-26-31(21)33(47)35(49)37-41(26,4)18-15-27(43(37,6)39(51)54-9)55-29(45)20-24-12-13-25-30(22(24)2)32(46)34(48)36-40(25,3)16-10-17-42(36,5)38(50)53-8/h19-22,25-27,30-33,36-37,46-47H,10-18H2,1-9H3/b23-19+,24-20+/t21-,22-,25-,26-,27-,30-,31-,32+,33+,36+,37+,40+,41+,42-,43-/m0/s1

InChI Key

LPODFQNVLVDWFE-PWPAFYKPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Erythrophleum succirubrum	JEOL database	Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

Cassane diterpenoid
Diterpenoid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-oxosteroid
Hydrophenanthrene
Phenanthrene
Tetracarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.4	ALOGPS
logP	5.7	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.51 m³·mol⁻¹	ChemAxon
Polarizability	85.15 Å³	ChemAxon
Number of Rings	6	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

44192140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyagawa, T., et al. (2009). Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009). Tetrahedron Lett.

Showing NP-Card for erythrophlesin B (NP0038338)

MOL for NP0038338 (erythrophlesin B)

3D MOL for NP0038338 (erythrophlesin B)

3D SDF for NP0038338 (erythrophlesin B)

3D-SDF for NP0038338 (erythrophlesin B)

PDB for NP0038338 (erythrophlesin B)

3D PDB for NP0038338 (erythrophlesin B)

SMILES for NP0038338 (erythrophlesin B)

INCHI for NP0038338 (erythrophlesin B)

Structure for NP0038338 (erythrophlesin B)

3D Structure for NP0038338 (erythrophlesin B)