NP-MRD: Showing NP-Card for 28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one (NP0017857)

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Record Information

Version

2.0

Created at

2021-01-06 02:29:41 UTC

Updated at

2021-07-15 17:26:38 UTC

NP-MRD ID

NP0017857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one

Provided By

NPAtlas

Description

28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one is found in Aspergillus and Aspergillus alabamensis. 28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one was first documented in 2018 (PMID: 29614724). Based on a literature review very few articles have been published on 28-acetoxy-12beta,15alpha,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

 78 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    6.4789   -1.2313    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.5769    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -2.5232    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.8246    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.0964    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6593    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.7380    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
  6 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 31 11  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END


  Mrv1652307042107383D          

 78 81  0  0  0  0            999 V2000
    6.9791    3.3765    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    2.4252    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    2.4757   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    1.5174    0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.6553   -0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0265   -0.2919   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -1.1745   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.1826   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.3260   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2434    0.4093   -3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.1596   -1.5018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3470   -2.0210   -0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1039   -0.9985    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1212   -1.6689    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7402    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.7256    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.0294    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.6149    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    0.1496    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5737    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1799    1.3292    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    2.2475    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    1.0099    0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1307    0.3282   -0.5341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8631    0.4639    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4323    1.9079    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.4738   -0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611   -0.0968   -1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9334   -2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1061   -0.8579   -3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.4124   -1.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0032    1.0659   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.0601    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5935   -1.8892    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.1225    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -1.9406    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    4.4220    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    3.2688    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    3.2093    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2449   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.1017   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    0.3529    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.9030   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.9279   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.3676   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.0158   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.4813   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.2614   -3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.8648   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.3892   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.7933   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.1130    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.3232    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.5832    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -0.8253    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    0.3650    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    0.3673   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.9620   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.7619   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.7296   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.2506   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.1032    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    2.5526    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -1.4732   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    0.9510   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.3219   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.9914   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.6118   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.4561   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.5347   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.5091   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -1.2313    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.5769    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -2.5232    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.8246    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.0964    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6593    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.7380    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 27 16  1  0  0  0  0
 25 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  1  0  0  0
 14 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C3C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@@]([H])(C(\[H])=C(\[H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-17(7-8-20(28(3,4)35)16-36-18(2)31)23-14-25(33)27-22-10-9-19-13-21(32)11-12-29(19,5)24(22)15-26(34)30(23,27)6/h7-10,13,17,20,23-26,33-35H,11-12,14-16H2,1-6H3/b8-7-/t17-,20-,23-,24+,25+,26-,29+,30+/m1/s1

> <INCHI_KEY>
ZQWAPIPOQSYCJS-LVMYIMMYSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.64962966704178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1Z,3R)-3-[(1R,2R,12S,14R,15R,16R)-12,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-14-yl]but-1-en-1-yl]-3-hydroxy-3-methylbutyl acetate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
1.9852938873333348

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.700768844453837

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.196552931574846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826796908036699

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
142.70180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1Z,3R)-3-[(1R,2R,12S,14R,15R,16R)-12,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-14-yl]but-1-en-1-yl]-3-hydroxy-3-methylbutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    6.9791    3.3765    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    2.4252    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    2.4757   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    1.5174    0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.6553   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265   -0.2919   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -1.1745   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.1826   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.3260   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2434    0.4093   -3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.1596   -1.5018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3470   -2.0210   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.9985    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1212   -1.6689    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7402    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.7256    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.0294    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.6149    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    0.1496    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5737    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1799    1.3292    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    2.2475    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    1.0099    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    0.3282   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.4639    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4323    1.9079    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.4738   -0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611   -0.0968   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9334   -2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1061   -0.8579   -3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.4124   -1.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0032    1.0659   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.0601    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5935   -1.8892    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.1225    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -1.9406    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    4.4220    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    3.2688    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    3.2093    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2449   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.1017   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    0.3529    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.9030   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.9279   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.3676   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.0158   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.4813   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.2614   -3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.8648   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.3892   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.7933   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.1130    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.3232    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.5832    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -0.8253    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    0.3650    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    0.3673   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.9620   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.7619   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.7296   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.2506   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.1032    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    2.5526    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -1.4732   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    0.9510   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.3219   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.9914   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.6118   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.4561   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.5347   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.5091   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -1.2313    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.5769    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -2.5232    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.8246    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.0964    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6593    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.7380    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
  6 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 31 11  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.979   3.377   1.519  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.535   2.425   0.471  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.136   2.476  -0.642  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.509   1.517   0.691  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.160   0.655  -0.367  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.027  -0.292  -0.010  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.692  -1.175  -1.152  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.599  -1.183  -1.864  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.417  -0.326  -1.723  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.243   0.409  -3.034  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.166  -1.160  -1.502  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.347  -2.021  -0.247  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.104  -0.999   0.827  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.121  -1.669   2.012  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.458  -0.740   0.230  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.707  -0.726   0.609  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.015  -1.029   2.009  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.153  -0.615   2.538  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.124   0.150   1.749  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.242   0.574   2.292  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.180   1.329   1.477  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.865   2.248   2.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.315   1.010   0.055  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.131   0.328  -0.534  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.863   0.464   0.313  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.432   1.908   0.233  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.868  -0.474  -0.274  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.461  -0.097  -1.645  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.230  -0.933  -2.011  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.106  -0.858  -3.374  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.067  -0.412  -1.215  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.003   1.066  -1.378  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.331  -1.060   1.255  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.593  -1.889   1.111  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.557  -0.123   2.420  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.324  -1.941   1.610  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.843   4.422   1.154  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.072   3.269   1.729  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.446   3.209   2.468  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.831   1.245  -1.243  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.074   0.102  -0.672  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.163   0.353   0.211  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.515  -1.903  -1.389  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.548  -1.928  -2.681  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.593   0.368  -0.883  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.015  -0.016  -3.747  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.532   1.481  -2.958  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.294   0.261  -3.536  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.097  -1.865  -2.347  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.343  -2.389  -0.111  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.439  -2.793  -0.261  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.529  -0.113   0.790  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.620  -2.323   2.033  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.318  -1.583   2.598  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.413  -0.825   3.579  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.476   0.365   3.354  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.232   0.367  -0.078  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.575   1.962  -0.491  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.375  -0.762  -0.679  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.952   0.730  -1.548  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.411   2.251  -0.818  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.502   2.103   0.799  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.202   2.553   0.727  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.415  -1.473  -0.381  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.218   0.951  -1.765  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.258  -0.322  -2.394  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.463  -1.991  -1.754  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.633  -1.612  -3.762  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.366   1.456  -2.345  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.027   1.535  -1.173  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.681   1.509  -0.589  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.479  -1.231   1.129  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.554  -2.577   0.258  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.657  -2.523   2.027  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.024   0.825   2.334  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.657   0.096   2.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.240  -0.659   3.358  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.662  -2.738   2.090  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   33   42                                             
CONECT    7    6    8   43                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11   45                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   12   31   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   15   52                                             
CONECT   14   13   53                                                       
CONECT   15   13   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   57   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   27   19                                             
CONECT   26   25   61   62   63                                             
CONECT   27   25   28   16   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   30   31   67                                             
CONECT   30   29   68                                                       
CONECT   31   29   32   11   15                                             
CONECT   32   31   69   70   71                                             
CONECT   33    6   34   35   36                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   75   76   77                                             
CONECT   36   33   78                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    6.9791    3.3765    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    2.4252    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    2.4757   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    1.5174    0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.6553   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265   -0.2919   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6924   -1.1745   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.1826   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.3260   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2434    0.4093   -3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.1596   -1.5018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3470   -2.0210   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.9985    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1212   -1.6689    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7402    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.7256    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.0294    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.6149    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    0.1496    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.5737    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1799    1.3292    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    2.2475    2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    1.0099    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    0.3282   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.4639    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4323    1.9079    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -0.4738   -0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611   -0.0968   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -0.9334   -2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1061   -0.8579   -3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.4124   -1.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0032    1.0659   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.0601    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5935   -1.8892    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.1225    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -1.9406    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    4.4220    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    3.2688    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    3.2093    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2449   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.1017   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    0.3529    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.9030   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.9279   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.3676   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.0158   -3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.4813   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    0.2614   -3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.8648   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.3892   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.7933   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.1130    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.3232    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.5832    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -0.8253    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    0.3650    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    0.3673   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    1.9620   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3747   -0.7619   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.7296   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.2506   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.1032    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    2.5526    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -1.4732   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    0.9510   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.3219   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.9914   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.6118   -3.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.4561   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.5347   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.5091   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -1.2313    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.5769    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565   -2.5232    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.8246    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.0964    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.6593    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.7380    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
  6 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 31 11  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  6
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
28-Acetoxy-12b,15a,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one	Generator
28-Acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one	Generator
(2R)-2-[(3R)-3-[(1R,2R,12S,14R,15R,16R)-12,16-Dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8,10-trien-14-yl]but-1-en-1-yl]-3-hydroxy-3-methylbutyl acetic acid	Generator

Chemical Formula

C₃₀H₄₂O₆

Average Mass

498.6600 Da

Monoisotopic Mass

498.29814 Da

IUPAC Name

(2R)-2-[(1Z,3R)-3-[(1R,2R,12S,14R,15R,16R)-12,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-14-yl]but-1-en-1-yl]-3-hydroxy-3-methylbutyl acetate

Traditional Name

(2R)-2-[(1Z,3R)-3-[(1R,2R,12S,14R,15R,16R)-12,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-14-yl]but-1-en-1-yl]-3-hydroxy-3-methylbutyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H](C=C[C@H](COC(C)=O)C(C)(C)O)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C30H42O6/c1-17(7-8-20(28(3,4)35)16-36-18(2)31)23-14-25(33)27-22-10-9-19-13-21(32)11-12-29(19,5)24(22)15-26(34)30(23,27)6/h7-10,13,17,20,23-26,33-35H,11-12,14-16H2,1-6H3/t17-,20-,23-,24+,25+,26-,29+,30+/m1/s1

InChI Key

ZQWAPIPOQSYCJS-LVMYIMMYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	29614724
Aspergillus alabamensis	LOTUS Database	35616633

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	3.27	ALOGPS
logP	1.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.7 m³·mol⁻¹	ChemAxon
Polarizability	56.65 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

NPAtlas ID

NPA023312

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang SQ, Li XM, Li X, Chi LP, Wang BG: Two New Diketomorpholine Derivatives and a New Highly Conjugated Ergostane-Type Steroid from the Marine Algal-Derived Endophytic Fungus Aspergillus alabamensis EN-547. Mar Drugs. 2018 Mar 31;16(4). pii: md16040114. doi: 10.3390/md16040114. [PubMed:29614724 ]

Showing NP-Card for 28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one (NP0017857)

MOL for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

3D MOL for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

3D SDF for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

3D-SDF for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

PDB for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

3D PDB for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

SMILES for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

INCHI for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

Structure for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)

3D Structure for NP0017857 (28-acetoxy-12β,15α,25-trihydroxyergosta-4,6,8(14),22-tetraen-3-one)