NP-MRD: Showing NP-Card for Chloropupukeanolide B (NP0008963)

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Record Information

Version

2.0

Created at

2020-12-09 06:26:31 UTC

Updated at

2021-07-15 17:01:55 UTC

NP-MRD ID

NP0008963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloropupukeanolide B

Provided By

NPAtlas

Description

Chloropupukeanolide B is found in Pestalotiopsis fici.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 77 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 11 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 31  5  1  0
 44 32  1  0
 32  5  1  0
 43 36  1  0
 29  9  1  0
 27 11  1  0
 21 14  1  0
 21 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
 14 52  1  1
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 42 77  1  0
M  END


  Mrv1652307012120303D          

 77 84  0  0  0  0            999 V2000
   -4.8441    2.1580   -3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    2.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.6948   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.7540   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    2.0079   -0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6149    1.9249    0.6378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9650    2.2623    1.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0484    1.2267    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.5885    1.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7658    3.1165    3.2690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.4934    1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.5007    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.2848    1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1918    1.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7617    1.6154    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    2.1987    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4347    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2051    2.0861   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.0929   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299   -0.0975   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.5769    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7877   -2.0848    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7393   -2.6421   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -3.3146   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -3.5282    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8663   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.2989    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    3.5053    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7158    0.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5782    5.0638    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    3.4116   -0.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4981    0.9896   -0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6718    0.6755   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.6083   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.8805   -2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -1.7053   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -3.0161   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -3.2380   -2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -4.0223   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.7566    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.8551    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.4555    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.4257   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.1354    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    3.0708   -4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.4678   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.6283   -4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    0.9397    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    2.7293    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    3.1452    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.5402    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.1304    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    3.2173    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    1.3447    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    3.0339   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -0.4626   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.3450    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.4920    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -2.4820   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -4.0758    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.5232    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.1115    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -4.6464   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -3.0857   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.3682   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    4.2470   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    5.7290    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    5.0148    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    5.5206    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6323   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    4.0828   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -4.2160   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -5.0405   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.8140    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -4.8626    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -4.6682    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -2.2151    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 31  5  1  0  0  0  0
 44 32  1  0  0  0  0
 32  5  1  0  0  0  0
 43 36  1  0  0  0  0
 29  9  1  0  0  0  0
 27 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
 14 52  1  1  0  0  0
 16 53  1  0  0  0  0
 17 54  1  1  0  0  0
 18 55  1  0  0  0  0
 19 56  1  6  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(OC2=C([H])C(=C1[H])C([H])([H])[H])[C@@]12OO[C@]4([H])C(=C([H])[C@]([H])(O[H])[C@]5([H])O[C@]45C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]21Cl

> <INCHI_IDENTIFIER>
InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
LXBANIVXZDWATL-OBUDQDBXSA-N

> <FORMULA>
C32H33ClO11

> <MOLECULAR_WEIGHT>
629.06

> <EXACT_MASS>
628.1711396

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
180.48333849896966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.365068943333332

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.406060356052283

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8032118074324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3535979623815564

> <JCHEM_POLAR_SURFACE_AREA>
153.51000000000002

> <JCHEM_REFRACTIVITY>
153.18290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
   -4.8441    2.1580   -3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    2.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.6948   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.7540   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    2.0079   -0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6149    1.9249    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.2623    1.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0484    1.2267    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.5885    1.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7658    3.1165    3.2690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.4934    1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.5007    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.2848    1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1918    1.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7617    1.6154    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    2.1987    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4347    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2051    2.0861   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.0929   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299   -0.0975   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.5769    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7877   -2.0848    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.6421   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -3.3146   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -3.5282    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8663   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.2989    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    3.5053    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7158    0.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5782    5.0638    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    3.4116   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.9896   -0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6718    0.6755   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.6083   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.8805   -2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -1.7053   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -3.0161   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -3.2380   -2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -4.0223   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.7566    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.8551    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.4555    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.4257   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.1354    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    3.0708   -4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    1.4678   -3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.6283   -4.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    0.9397    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    2.7293    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    3.1452    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.5402    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.1304    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    3.2173    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    1.3447    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    3.0339   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -0.4626   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.3450    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.4920    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -2.4820   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -4.0758    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.5232    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.1115    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -4.6464   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -3.0857   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.3682   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    4.2470   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    5.7290    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    5.0148    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    5.5206    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6323   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    4.0828   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -4.2160   -2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -5.0405   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -5.8140    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -4.8626    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -4.6682    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -2.2151    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 11 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 31  5  1  0
 44 32  1  0
 32  5  1  0
 43 36  1  0
 29  9  1  0
 27 11  1  0
 21 14  1  0
 21 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
 14 52  1  1
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  6
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 42 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.844   2.158  -3.535  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.238   2.421  -2.302  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.175   1.695  -1.784  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.744   0.754  -2.468  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.568   2.008  -0.483  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.615   1.925   0.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.965   2.262   1.938  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.048   1.227   2.870  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.513   2.588   1.766  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -0.766   3.116   3.269  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -0.726   1.493   1.094  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.270   0.501   1.959  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.510  -0.285   1.262  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.790   0.192   1.244  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.762   1.615   0.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.909   2.199   0.479  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.167   1.435   0.602  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.205   2.086  -0.081  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.955   0.093  -0.012  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.930  -0.098  -0.934  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.699  -0.577   0.332  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.788  -2.085   0.487  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.739  -2.642  -0.510  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.824  -3.315  -0.183  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.113  -3.528   1.260  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.767  -3.866  -1.191  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.493   2.299   0.709  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.138   3.505   0.393  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.313   3.716   0.742  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.578   5.064   1.311  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.072   3.412  -0.524  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.498   0.990  -0.077  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.672   0.676  -1.184  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.471  -0.608  -1.657  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.329  -0.881  -2.589  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.206  -1.705  -1.066  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.059  -3.016  -1.484  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.157  -3.238  -2.518  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.785  -4.022  -0.883  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.669  -3.757   0.140  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.461  -4.855   0.794  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.817  -2.455   0.558  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.086  -1.426  -0.043  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.232  -0.135   0.369  0.00  0.00           O+0
HETATM   45  H   UNK     0      -5.229   3.071  -4.036  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.729   1.468  -3.417  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.174   1.628  -4.251  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.103   0.940   0.610  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.351   2.729   0.397  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.442   3.145   2.418  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.095   1.540   3.792  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.182   0.130   2.296  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.889   3.217   0.149  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.507   1.345   1.662  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.946   3.034  -0.276  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.884  -0.463  -0.234  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.071  -2.345   1.521  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.784  -2.492   0.254  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.521  -2.482  -1.553  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.064  -4.076   1.423  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.152  -2.523   1.731  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.298  -4.112   1.738  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.280  -4.646  -1.829  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.119  -3.086  -1.903  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.620  -4.368  -0.693  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.789   4.247  -0.055  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.713   5.729   1.059  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.701   5.015   2.415  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.462   5.521   0.833  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.451   3.632  -1.421  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.936   4.083  -0.568  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.055  -4.216  -2.822  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.665  -5.040  -1.216  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.984  -5.814   0.566  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.502  -4.863   0.375  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.574  -4.668   1.882  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.508  -2.215   1.363  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31   32                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8    9   50                                             
CONECT    8    7   51                                                       
CONECT    9    7   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12   32   27                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21   52                                             
CONECT   15   14   16   27                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   18   19   54                                             
CONECT   18   17   55                                                       
CONECT   19   17   20   21   56                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   14   19                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   59                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24   63   64   65                                             
CONECT   27   15   28   11                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   31    9                                             
CONECT   30   29   67   68   69                                             
CONECT   31   29    5   70   71                                             
CONECT   32   11   33   44    5                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   72                                                       
CONECT   39   37   40   73                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   74   75   76                                             
CONECT   42   40   43   77                                                  
CONECT   43   42   44   36                                                  
CONECT   44   43   32                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
   -4.8441    2.1580   -3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    2.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.6948   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.7540   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    2.0079   -0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6149    1.9249    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.2623    1.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0484    1.2267    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.5885    1.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7658    3.1165    3.2690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.4934    1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2704    0.5007    1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.2848    1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1918    1.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7617    1.6154    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    2.1987    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4347    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2051    2.0861   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.0929   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299   -0.0975   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -0.5769    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7877   -2.0848    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.6421   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -3.3146   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -3.5282    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8663   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.2989    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    3.5053    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7158    0.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0863   -1.4257   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1819    0.1304    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5069    1.3447    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0637   -4.0758    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.5232    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.1115    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -4.6464   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -3.0857   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.3682   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    4.2470   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    5.7290    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    5.0148    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    5.5206    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.6323   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    4.0828   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5078   -2.2151    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₃ClO₁₁

Average Mass

629.0600 Da

Monoisotopic Mass

628.17114 Da

IUPAC Name

methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

Traditional Name

methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12C[C@@H](O)[C@]3(Cl)[C@@](C)(C1)C=C1C4=C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4OO[C@@]31[C@]21OC(=O)C2=C(O)C=C(C)C=C2O1

InChI Identifier

InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27+,28-,29+,30-,31+,32+/m0/s1

InChI Key

LXBANIVXZDWATL-OBUDQDBXSA-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
Pestalotiopsis fici	NPAtlas	20066325

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	3.06	ALOGPS
logP	4.37	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	153.18 m³·mol⁻¹	ChemAxon
Polarizability	180.48 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Showing NP-Card for Chloropupukeanolide B (NP0008963)

MOL for NP0008963 (Chloropupukeanolide B)

3D MOL for NP0008963 (Chloropupukeanolide B)

3D SDF for NP0008963 (Chloropupukeanolide B)

3D-SDF for NP0008963 (Chloropupukeanolide B)

PDB for NP0008963 (Chloropupukeanolide B)

3D PDB for NP0008963 (Chloropupukeanolide B)

SMILES for NP0008963 (Chloropupukeanolide B)

INCHI for NP0008963 (Chloropupukeanolide B)

Structure for NP0008963 (Chloropupukeanolide B)

3D Structure for NP0008963 (Chloropupukeanolide B)