NP-MRD: Showing NP-Card for tubonolide A (NP0032914)

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Record Information

Version

2.0

Created at

2021-06-19 23:36:14 UTC

Updated at

2021-06-30 00:02:23 UTC

NP-MRD ID

NP0032914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tubonolide A

Provided By

JEOL Database JEOL Logo

Description

TUBONOLIDE A belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. tubonolide A is found in Tubocapsicum anomalum. tubonolide A was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on TUBONOLIDE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101363D          

 76 81  0  0  0  0            999 V2000
   -1.5073    1.1608   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.3678   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2560   -0.4881    0.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2907    0.3702    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.3823    1.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    2.2304    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    3.1471    0.6535 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2578    4.0139    1.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7344    5.0474    1.8488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1887    3.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9886    4.1422    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.3529    3.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    3.2091    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2967    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8674    5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3841    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6923   -3.5892   -2.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7841   -0.4707   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.0652   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -2.6283   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -4.3474   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -5.5729   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.5073    1.1608   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.3678   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2307    3.1471    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.0139    1.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434    3.1887    3.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9886    4.1422    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4568    3.2091    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2967    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8674    5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3841    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 32  1  0
 35 36  1  0
 32 30  1  0
 18  5  1  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
  5  6  1  0
 28 29  1  1
 33 70  1  6
 30 31  2  0
  5  4  1  0
  6 20  1  0
  2  3  1  0
  3  4  1  0
 26 64  1  6
 16 17  2  0
  2 20  1  0
 18 19  1  6
 28 27  1  0
  6 46  1  6
 26 24  1  0
 28 30  1  0
  5 45  1  1
 28 35  1  0
  2  1  1  6
 24 25  1  1
 21 22  1  0
 20 58  1  1
 22 24  1  0
 10 11  1  1
 24  2  1  0
 22 23  1  0
 20 21  1  0
 12 13  1  0
 15 14  2  0
  8  9  1  0
 27 65  1  0
 27 66  1  0
 34 71  1  0
 34 72  1  0
 37 76  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 15 54  1  0
 14 53  1  0
 12 51  1  6
  8 49  1  6
  7 47  1  0
  7 48  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 63  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 11 50  1  0
 23 62  1  0
 13 52  1  0
M  END


  Mrv1652306202101363D          

 76 81  0  0  0  0            999 V2000
   -1.5073    1.1608   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.3678   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2560   -0.4881    0.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2907    0.3702    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.3823    1.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    2.2304    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    3.1471    0.6535 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2578    4.0139    1.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7344    5.0474    1.8488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1887    3.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9886    4.1422    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.3529    3.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    3.2091    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2967    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8674    5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3841    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.9933    4.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    2.2875    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4291    3.1621    3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.2838   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    1.8976   -1.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7496    0.8017   -2.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8408    0.3149   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.3731   -2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2719   -1.2818   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.1617   -2.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4905   -2.3607   -1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6923   -3.5892   -2.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4472   -4.6938   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -3.0856   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -3.4475   -4.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -2.1014   -4.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -1.6822   -4.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141   -2.8968   -4.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3322   -4.0647   -3.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440   -4.6300   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -5.1398   -4.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.8580   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.7499   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    0.4794   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.1622    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.1232    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.8858    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.3151    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.7594    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.8760    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.5434    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    3.8007   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    4.7400    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    4.2618    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8747    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.8228    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.8735    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.1220    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    3.7499    4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    2.5563    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.8613    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.6476   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    2.1943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    2.7896   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2118   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    1.0613   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.0484   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.4707   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.0652   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -2.6283   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -4.3474   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -5.5729   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -5.0131   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.8835   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.6439   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -3.1829   -5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.9099   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -4.9404   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.5314   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -5.4375   -4.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 26 33  1  0  0  0  0
 15 16  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 18 16  1  0  0  0  0
 18 10  1  0  0  0  0
 35 37  1  6  0  0  0
 33 32  1  0  0  0  0
 35 36  1  0  0  0  0
 32 30  1  0  0  0  0
 18  5  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  1  0  0  0
 33 70  1  6  0  0  0
 30 31  2  0  0  0  0
  5  4  1  0  0  0  0
  6 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 26 64  1  6  0  0  0
 16 17  2  0  0  0  0
  2 20  1  0  0  0  0
 18 19  1  6  0  0  0
 28 27  1  0  0  0  0
  6 46  1  6  0  0  0
 26 24  1  0  0  0  0
 28 30  1  0  0  0  0
  5 45  1  1  0  0  0
 28 35  1  0  0  0  0
  2  1  1  6  0  0  0
 24 25  1  1  0  0  0
 21 22  1  0  0  0  0
 20 58  1  1  0  0  0
 22 24  1  0  0  0  0
 10 11  1  1  0  0  0
 24  2  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  2  0  0  0  0
  8  9  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 76  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  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 54  1  0  0  0  0
 14 53  1  0  0  0  0
 12 51  1  6  0  0  0
  8 49  1  6  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  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 63  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 11 50  1  0  0  0  0
 23 62  1  0  0  0  0
 13 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032914

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
GFPFCWYNJCFMEV-YORLCXCQSA-N

> <FORMULA>
C28H39ClO8

> <MOLECULAR_WEIGHT>
539.06

> <EXACT_MASS>
538.2333459

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60162019205842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,7R)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.160595933666666

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166112782073178

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.301908539450785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.13266304707835

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
133.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,7R)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.5073    1.1608   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.3678   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2560   -0.4881    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.3702    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.3823    1.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    2.2304    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    3.1471    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.0139    1.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7344    5.0474    1.8488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1887    3.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9886    4.1422    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.3529    3.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    3.2091    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2967    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8674    5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3841    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.9933    4.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    2.2875    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4291    3.1621    3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.2838   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    1.8976   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.8017   -2.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8408    0.3149   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.3731   -2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2719   -1.2818   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.1617   -2.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4905   -2.3607   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.5892   -2.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4472   -4.6938   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -3.0856   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -3.4475   -4.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -2.1014   -4.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -1.6822   -4.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141   -2.8968   -4.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -4.0647   -3.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440   -4.6300   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -5.1398   -4.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    1.8580   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.7499   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    0.4794   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.1622    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.1232    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.8858    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -0.3151    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.7594    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.8760    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.5434    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    3.8007   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    4.7400    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    4.2618    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8747    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.8228    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.8735    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.1220    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    3.7499    4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    2.5563    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.8613    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.6476   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    2.1943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    2.7896   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2118   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    1.0613   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.0484   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.4707   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.0652   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -2.6283   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -4.3474   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -5.5729   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -5.0131   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.8835   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.6439   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -3.1829   -5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.9099   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -4.9404   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.5314   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -5.4375   -4.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 33 34  1  0
 35 34  1  0
 26 33  1  0
 15 16  1  0
 14 12  1  0
 12 10  1  0
 18 16  1  0
 18 10  1  0
 35 37  1  6
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 35 36  1  0
 32 30  1  0
 18  5  1  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
  5  6  1  0
 28 29  1  1
 33 70  1  6
 30 31  2  0
  5  4  1  0
  6 20  1  0
  2  3  1  0
  3  4  1  0
 26 64  1  6
 16 17  2  0
  2 20  1  0
 18 19  1  6
 28 27  1  0
  6 46  1  6
 26 24  1  0
 28 30  1  0
  5 45  1  1
 28 35  1  0
  2  1  1  6
 24 25  1  1
 21 22  1  0
 20 58  1  1
 22 24  1  0
 10 11  1  1
 24  2  1  0
 22 23  1  0
 20 21  1  0
 12 13  1  0
 15 14  2  0
  8  9  1  0
 27 65  1  0
 27 66  1  0
 34 71  1  0
 34 72  1  0
 37 76  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 15 54  1  0
 14 53  1  0
 12 51  1  6
  8 49  1  6
  7 47  1  0
  7 48  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 63  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 11 50  1  0
 23 62  1  0
 13 52  1  0
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      -1.507   1.161  -0.908  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.183   0.368  -0.751  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.256  -0.488   0.528  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.291   0.370   1.806  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.881   1.382   1.901  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.001   2.230   0.602  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.231   3.147   0.654  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.258   4.014   1.914  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       3.734   5.047   1.849  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       2.143   3.189   3.234  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.989   4.142   4.314  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.440   2.353   3.515  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.457   3.209   4.045  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.263   1.297   4.554  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.081   0.867   5.001  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.816   1.384   4.435  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.234   0.993   4.946  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.853   2.288   3.186  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.429   3.162   3.244  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.063   1.284  -0.607  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.234   1.898  -1.995  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.750   0.802  -2.963  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.841   0.315  -3.748  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.188  -0.373  -2.086  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.272  -1.282  -1.822  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.941  -1.162  -2.799  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.490  -2.361  -1.988  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.692  -3.589  -2.908  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.447  -4.694  -2.160  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.524  -3.086  -4.090  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.657  -3.447  -4.373  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.879  -2.101  -4.794  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.615  -1.682  -4.221  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.314  -2.897  -4.273  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.332  -4.065  -3.500  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.644  -4.630  -2.458  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.581  -5.140  -4.418  0.00  0.00           O+0
HETATM   38  H   UNK     0      -1.687   1.858  -0.085  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.539   1.750  -1.829  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.365   0.479  -0.928  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.607  -1.162   0.592  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.148  -1.123   0.518  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.254   0.886   1.862  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.260  -0.315   2.661  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.785   0.759   1.961  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.123   2.876   0.502  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.144   2.543   0.583  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.229   3.801  -0.228  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.440   4.740   1.869  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.878   4.262   4.711  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.830   1.875   2.612  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.723   3.823   3.333  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.169   0.874   4.982  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.992   0.122   5.784  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.467   3.750   4.169  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.341   2.556   3.240  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.505   3.861   2.408  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.949   0.648  -0.446  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.271   2.194  -2.182  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.605   2.790  -2.097  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.012   1.212  -3.636  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.161   1.061  -4.288  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.969  -1.048  -2.473  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.784  -0.471  -2.937  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.447  -2.065  -1.537  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.832  -2.628  -1.158  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.437  -4.347  -1.839  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.607  -5.573  -2.794  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.909  -5.013  -1.262  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.236  -0.884  -4.864  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.304  -2.644  -3.885  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.457  -3.183  -5.323  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.896  -3.910  -1.677  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.580  -4.940  -2.938  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.241  -5.531  -1.984  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.269  -5.438  -4.788  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   20    1   24                                             
CONECT    3    2    4   41   42                                             
CONECT    4    5    3   43   44                                             
CONECT    5   18    6    4   45                                             
CONECT    6    7    5   20   46                                             
CONECT    7    8    6   47   48                                             
CONECT    8   10    7    9   49                                             
CONECT    9    8                                                            
CONECT   10   12   18    8   11                                             
CONECT   11   10   50                                                       
CONECT   12   14   10   13   51                                             
CONECT   13   12   52                                                       
CONECT   14   12   15   53                                                  
CONECT   15   16   14   54                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   10    5   19                                             
CONECT   19   18   55   56   57                                             
CONECT   20    6    2   58   21                                             
CONECT   21   22   20   59   60                                             
CONECT   22   21   24   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   26   25   22    2                                             
CONECT   25   24   63                                                       
CONECT   26   27   33   64   24                                             
CONECT   27   26   28   65   66                                             
CONECT   28   29   27   30   35                                             
CONECT   29   28   67   68   69                                             
CONECT   30   32   31   28                                                  
CONECT   31   30                                                            
CONECT   32   33   30                                                       
CONECT   33   34   26   32   70                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   37   36   28                                             
CONECT   36   35   73   74   75                                             
CONECT   37   35   76                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
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   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -1.5073    1.1608   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.3678   -0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2560   -0.4881    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.3702    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.3823    1.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    2.2304    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307    3.1471    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    4.0139    1.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7344    5.0474    1.8488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1887    3.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9886    4.1422    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.3529    3.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    3.2091    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2967    4.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8674    5.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3841    4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.9933    4.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    2.2875    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4291    3.1621    3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.2838   -0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    1.8976   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.8017   -2.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8408    0.3149   -3.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.3731   -2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2719   -1.2818   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.1617   -2.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4905   -2.3607   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.5892   -2.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4472   -4.6938   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -3.0856   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -3.4475   -4.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -2.1014   -4.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -1.6822   -4.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3141   -2.8968   -4.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -4.0647   -3.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440   -4.6300   -2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -5.1398   -4.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1442    2.5434    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    3.8007   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    4.7400    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    4.2618    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.8747    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.8228    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.8735    4.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.1220    5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    3.7499    4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    2.5563    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    3.8613    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.6476   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    2.1943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    2.7896   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2118   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    1.0613   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.0484   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.4707   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.0652   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -2.6283   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -4.3474   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -5.5729   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -5.0131   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.8835   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.6439   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -3.1829   -5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.9099   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -4.9404   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -5.5314   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -5.4375   -4.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉ClO₈

Average Mass

539.0600 Da

Monoisotopic Mass

538.23335 Da

IUPAC Name

(1R,4R,5S,7R)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one

Traditional Name

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

InChI Identifier

InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1

InChI Key

GFPFCWYNJCFMEV-YORLCXCQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Tubocapsicum anomalum	JEOL database	Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007)

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

24-hydroxysteroid
Prostaglandin skeleton
Steroid lactone
Eicosanoid
Androstane-skeleton
Hydroxysteroid
1-oxosteroid
Oxosteroid
5-hydroxysteroid
6-halo-steroid
Halo-steroid
17-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
4-hydroxysteroid
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Halohydrin
Chlorohydrin
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Organohalogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl chloride
Organochloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	1.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.82 m³·mol⁻¹	ChemAxon
Polarizability	55.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17613291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16680535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsieh, P. -W., et al. (2007). Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007) . J. Nat. Prod..

Showing NP-Card for tubonolide A (NP0032914)

MOL for NP0032914 (tubonolide A)

3D MOL for NP0032914 (tubonolide A)

3D SDF for NP0032914 (tubonolide A)

3D-SDF for NP0032914 (tubonolide A)

PDB for NP0032914 (tubonolide A)

3D PDB for NP0032914 (tubonolide A)

SMILES for NP0032914 (tubonolide A)

INCHI for NP0032914 (tubonolide A)

Structure for NP0032914 (tubonolide A)

3D Structure for NP0032914 (tubonolide A)