NP-MRD: Showing NP-Card for robustolide L (NP0039507)

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Record Information

Version

2.0

Created at

2021-06-20 21:55:06 UTC

Updated at

2021-06-30 00:12:53 UTC

NP-MRD ID

NP0039507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

robustolide L

Provided By

JEOL Database JEOL Logo

Description

robustolide L is found in Ellisella robusta (Ellisellidae) and Junceella fragilis. robustolide L was first documented in 2010 (Wang, S.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123553D          

 75 77  0  0  0  0            999 V2000
    2.1622   -1.8330    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.6917    4.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.5711    4.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.1356    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.6311    1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6596    0.8666    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2219    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    0.2142    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.3872    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.3862    0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8030    2.9121    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.2188    0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2188    1.9917   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    3.0217   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0251   -2.9927   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4483   -2.9684   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.8000    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.7070   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2263   -3.9181   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    2.1622   -1.8330    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.6917    4.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2413    0.6311    1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4748   -0.2219    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1196   -1.3872    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
 10 21  1  0
 17 18  1  0
  7  9  2  0
 17 19  2  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 20 59  1  0
 20 60  1  0
 15 55  1  6
 12 52  1  1
 21 61  1  6
  5 45  1  1
  4 44  1  0
  3 43  1  0
 39 75  1  1
 26 65  1  1
 38 74  1  6
 33 70  1  6
 14 53  1  0
 14 54  1  0
  1 41  1  0
  1 42  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 32 69  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
M  END


  Mrv1652306202123553D          

 75 77  0  0  0  0            999 V2000
    2.1622   -1.8330    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.6917    4.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.5711    4.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.1356    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.6311    1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6596    0.8666    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2219    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    0.2142    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.3872    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.3862    0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8030    2.9121    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.2188    0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2188    1.9917   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    3.0217   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7209   -1.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0600    0.6152   -2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.6660   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.4789   -4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    1.5064   -4.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.5110   -2.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9345    0.8888   -0.8582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8515   -0.5489   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.1894   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -2.6739   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.6392   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.2524    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1139   -0.9343   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.2751   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8464   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -2.9300    0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.4262    1.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2776   -1.8255    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.2707    1.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058   -0.4375    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.3885    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.6002    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.3328    3.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1663    3.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043   -0.5768    4.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7368   -2.1451    4.8173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.8443    3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -2.8078    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    1.1163    4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.0921    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4380    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.8616    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.6648    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    0.7352    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    3.5013   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.3559    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    3.0729    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.7704    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    3.3187    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    3.6143   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    2.6123   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.2042   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.6958   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.3586   -4.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.9155   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    2.4988   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.1914   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.9927   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -3.1620   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -2.9684   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.8000    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.7070   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.3686   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -3.9181   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -2.3599    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.2969    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.1444   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.4247    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.5541   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.1903    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.0103    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  0  0  0  0
 10  5  1  0  0  0  0
 13 14  2  3  0  0  0
  6  7  1  0  0  0  0
  2  1  2  0  0  0  0
  5  4  1  0  0  0  0
 35 36  2  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  2  0  0  0  0
 33 34  1  0  0  0  0
 20 15  1  0  0  0  0
 31 32  1  1  0  0  0
  3  2  1  0  0  0  0
 10 11  1  6  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 38  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 31 26  1  0  0  0  0
 23 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 28  1  0  0  0  0
 38 31  1  0  0  0  0
 28 30  2  0  0  0  0
 15 13  1  0  0  0  0
 28 29  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 12 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10 21  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
 17 19  2  0  0  0  0
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  8 47  1  0  0  0  0
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 20 59  1  0  0  0  0
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 15 55  1  6  0  0  0
 12 52  1  1  0  0  0
 21 61  1  6  0  0  0
  5 45  1  1  0  0  0
  4 44  1  0  0  0  0
  3 43  1  0  0  0  0
 39 75  1  1  0  0  0
 26 65  1  1  0  0  0
 38 74  1  6  0  0  0
 33 70  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 32 69  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=C([H])[H])[C@@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)22(27)24(39-18(7)33)28(35)14(3)26(34)40-25(28)23(12)29/h9-10,14,19-25,35H,1-2,11H2,3-8H3/b10-9-/t14-,19+,20-,21-,22-,23-,24-,25-,27-,28+/m0/s1

> <INCHI_KEY>
HHJDPMYEUWMJAG-AYBKQZPKSA-N

> <FORMULA>
C28H35ClO11

> <MOLECULAR_WEIGHT>
583.03

> <EXACT_MASS>
582.1867896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.033744435317885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,14,16-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-10-en-12-yl acetate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.2404360576666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.362048651690042

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9526399197507756

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
138.0357

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,14,16-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-10-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    2.1622   -1.8330    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.6917    4.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.5711    4.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.1356    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.6311    1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6596    0.8666    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2219    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    0.2142    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.3872    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.3862    0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8030    2.9121    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.2188    0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2188    1.9917   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    3.0217   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7209   -1.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0600    0.6152   -2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.6660   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.4789   -4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    1.5064   -4.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.5110   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.8888   -0.8582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8515   -0.5489   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.1894   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -2.6739   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.6392   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.2524    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1139   -0.9343   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.2751   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8464   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -2.9300    0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.4262    1.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2776   -1.8255    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.2707    1.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058   -0.4375    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.3885    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.6002    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.3328    3.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1663    3.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043   -0.5768    4.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7368   -2.1451    4.8173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.8443    3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -2.8078    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    1.1163    4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.0921    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4380    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.8616    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.6648    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    0.7352    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    3.5013   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.3559    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    3.0729    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.7704    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    3.3187    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    3.6143   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    2.6123   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.2042   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.6958   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.3586   -4.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.9155   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    2.4988   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.1914   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.9927   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -3.1620   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -2.9684   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.8000    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.7070   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.3686   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -3.9181   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -2.3599    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.2969    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.1444   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.4247    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.5541   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.1903    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.0103    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  0
 33 35  1  0
 35 37  1  0
 38 37  1  0
 10  5  1  0
 13 14  2  3
  6  7  1  0
  2  1  2  0
  5  4  1  0
 35 36  2  0
  7  8  1  0
 21 22  1  0
  4  3  2  0
 33 34  1  0
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 31 32  1  1
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 26 27  1  0
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 39 40  1  0
 39 38  1  0
 22 23  1  0
 20 21  1  0
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 15 13  1  0
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 13 12  1  0
 15 16  1  0
 12 10  1  0
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 10 21  1  0
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  7  9  2  0
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  8 46  1  0
  8 47  1  0
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 20 59  1  0
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 15 55  1  6
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 21 61  1  6
  5 45  1  1
  4 44  1  0
  3 43  1  0
 39 75  1  1
 26 65  1  1
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 18 56  1  0
 18 57  1  0
 18 58  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       2.162  -1.833   3.782  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.488  -0.692   4.013  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.212   0.571   4.054  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.938   1.136   3.074  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.241   0.631   1.678  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.660   0.867   1.490  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.475  -0.222   1.432  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.890   0.214   1.208  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.120  -1.387   1.532  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.446   1.386   0.538  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.803   2.912   0.633  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.871   1.219   0.672  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.219   1.992  -0.480  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.618   3.022  -0.241  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.683   1.721  -1.905  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.060   0.615  -2.436  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.311   0.666  -3.773  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.181  -0.479  -4.189  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.126   1.506  -4.547  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.199   1.511  -2.056  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.934   0.889  -0.858  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.852  -0.549  -0.935  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.939  -1.189  -1.458  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.759  -2.674  -1.391  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.926  -0.639  -1.928  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.332  -0.252   0.917  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.114  -0.934  -0.339  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.353  -2.275  -0.363  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.008  -2.846  -1.700  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.777  -2.930   0.581  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.946  -0.426   1.825  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.278  -1.825   1.913  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.217   0.271   1.331  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.006  -0.438   0.239  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.014   0.389   2.606  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.214   0.600   2.685  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.187   0.333   3.691  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.825   0.166   3.244  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.004  -0.577   4.333  0.00  0.00           C+0
HETATM   40 Cl   UNK     0      -0.737  -2.145   4.817  0.00  0.00          Cl+0
HETATM   41  H   UNK     0       3.236  -1.844   3.606  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.684  -2.808   3.757  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.119   1.116   4.996  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.404   2.092   3.316  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.047  -0.438   1.606  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.213   0.862   2.028  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.540  -0.665   1.183  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.969   0.735   0.251  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.387   3.501  -0.189  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.420   3.356   1.558  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.886   3.073   0.609  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.634   1.770   1.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.907   3.319   0.763  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.038   3.614  -1.051  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.435   2.612  -2.499  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.726  -0.204  -5.097  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.920  -0.696  -3.413  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.565  -1.359  -4.385  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.404   0.916  -2.954  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.645   2.499  -2.232  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.986   1.191  -0.956  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.025  -2.993  -2.133  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.715  -3.162  -1.603  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.448  -2.968  -0.385  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.118  -0.800   1.424  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.057  -2.707  -1.899  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.614  -2.369  -2.473  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.226  -3.918  -1.704  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.461  -2.360   2.012  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.019   1.297   1.028  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.897   0.144  -0.024  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.358  -1.425   0.556  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.412  -0.554  -0.671  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.440   1.190   3.196  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.099   0.010   5.256  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   39                                                  
CONECT    3    4    2   43                                                  
CONECT    4    5    3   44                                                  
CONECT    5   10    4    6   45                                             
CONECT    6    7    5                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   46   47   48                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   21                                             
CONECT   11   10   49   50   51                                             
CONECT   12   26   13   10   52                                             
CONECT   13   14   15   12                                                  
CONECT   14   13   53   54                                                  
CONECT   15   20   13   16   55                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   56   57   58                                             
CONECT   19   17                                                            
CONECT   20   15   21   59   60                                             
CONECT   21   22   20   10   61                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23                                                            
CONECT   26   27   31   12   65                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28   66   67   68                                             
CONECT   30   28                                                            
CONECT   31   33   32   26   38                                             
CONECT   32   31   69                                                       
CONECT   33   31   35   34   70                                             
CONECT   34   33   71   72   73                                             
CONECT   35   33   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   31   74                                             
CONECT   39    2   40   38   75                                             
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
    2.1622   -1.8330    3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -0.6917    4.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.5711    4.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.1356    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.6311    1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6596    0.8666    1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.2219    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    0.2142    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.3872    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.3862    0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8030    2.9121    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.2188    0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2188    1.9917   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    3.0217   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7209   -1.9047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0600    0.6152   -2.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.6660   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1257    1.5064   -4.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8515   -0.5489   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.1894   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -2.6739   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.6392   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.2524    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1139   -0.9343   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.2751   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8464   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -2.9300    0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.4262    1.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2776   -1.8255    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.2707    1.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0058   -0.4375    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.3885    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    0.6002    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.3328    3.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1663    3.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043   -0.5768    4.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7368   -2.1451    4.8173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.8443    3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -2.8078    3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    1.1163    4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.0921    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4380    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.8616    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.6648    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    0.7352    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    3.5013   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.3559    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    3.0729    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.7704    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    3.3187    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    3.6143   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    2.6123   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.2042   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.6958   -3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.3586   -4.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.9155   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    2.4988   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.1914   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.9927   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -3.1620   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -2.9684   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.8000    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.7070   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.3686   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -3.9181   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -2.3599    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.2969    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.1444   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.4247    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.5541   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.1903    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.0103    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  0
 33 35  1  0
 35 37  1  0
 38 37  1  0
 10  5  1  0
 13 14  2  3
  6  7  1  0
  2  1  2  0
  5  4  1  0
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  7  8  1  0
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  4  3  2  0
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 15 13  1  0
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 12 10  1  0
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  8 47  1  0
  8 48  1  0
 20 59  1  0
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 15 55  1  6
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  5 45  1  1
  4 44  1  0
  3 43  1  0
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 29 67  1  0
 29 68  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅ClO₁₁

Average Mass

583.0300 Da

Monoisotopic Mass

582.18679 Da

IUPAC Name

(1R,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,14,16-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-10-en-12-yl acetate

Traditional Name

(1R,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,14,16-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-10-en-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=C([H])[H])[C@@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H35ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)22(27)24(39-18(7)33)28(35)14(3)26(34)40-25(28)23(12)29/h9-10,14,19-25,35H,1-2,11H2,3-8H3/b10-9-/t14-,19+,20-,21-,22-,23-,24-,25-,27-,28+/m0/s1

InChI Key

HHJDPMYEUWMJAG-AYBKQZPKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ellisella robusta	JEOL database	Wang, S.-H., et al, Chem. Pharm. Bull. 58, 928 (2010)
Junceella fragilis	JEOL database	Wang, S.-H., et al, Chem. Pharm. Bull. 58, 928 (2010)

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	2.32	ALOGPS
logP	1.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.04 m³·mol⁻¹	ChemAxon
Polarizability	56.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang, S.-H., et al. (2010). Wang, S.-H., et al, Chem. Pharm. Bull. 58, 928 (2010). Chem. Pharm. Bull..

Showing NP-Card for robustolide L (NP0039507)

MOL for NP0039507 (robustolide L)

3D MOL for NP0039507 (robustolide L)

3D SDF for NP0039507 (robustolide L)

3D-SDF for NP0039507 (robustolide L)

PDB for NP0039507 (robustolide L)

3D PDB for NP0039507 (robustolide L)

SMILES for NP0039507 (robustolide L)

INCHI for NP0039507 (robustolide L)

Structure for NP0039507 (robustolide L)

3D Structure for NP0039507 (robustolide L)