NP-MRD: Showing NP-Card for bissartrolide (NP0042519)

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Record Information

Version

2.0

Created at

2021-06-21 00:09:36 UTC

Updated at

2021-06-30 00:17:39 UTC

NP-MRD ID

NP0042519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bissartrolide

Provided By

JEOL Database JEOL Logo

Description

bissartrolide is found in Sarcophyton trocheliophorum Marenzeller. bissartrolide was first documented in 2013 (Liang, L.-F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102093D          

110113  0  0  0  0            999 V2000
    2.1831   -9.6941    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -8.5862    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -7.5304    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -7.4626    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4453   -5.9721    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -5.0259    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8676   -3.3044   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4349    4.5732    1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2987    1.0240    2.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102093D          

110113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])/C([H])([H])C([H])([H])[C@]3(O[C@]3([H])C([H])([H])C([H])([H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C\2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])=C(/C([H])([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]1(OC2=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O9/c1-26(2)28-13-15-29(11-10-23-41(7)34(49-41)20-19-31(16-14-28)36(43)47-8)37(44)48-35-25-32(27(3)4)18-17-30-12-9-22-40(6,50-38(30)45)33(42)21-24-39(35,5)46/h11-12,14,16,25-27,33-35,42,46H,9-10,13,15,17-24H2,1-8H3/b28-14+,29-11+,31-16+,32-25+/t33-,34-,35+,39-,40-,41-/m1/s1

> <INCHI_KEY>
UMBKWNGTULEFCB-ZTXSXYRFSA-N

> <FORMULA>
C41H60O9

> <MOLECULAR_WEIGHT>
696.922

> <EXACT_MASS>
696.423733512

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.08221987990072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(1R,2R,5R,6S,7E)-2,5-dihydroxy-1,5-dimethyl-16-oxo-8-(propan-2-yl)-15-oxabicyclo[9.3.2]hexadeca-7,11-dien-6-yl 4-methyl (1R,4E,6E,10E,14R)-14-methyl-7-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
7.842684955333334

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.275032789886883

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.666701904972044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2476937144456848

> <JCHEM_POLAR_SURFACE_AREA>
131.89000000000001

> <JCHEM_REFRACTIVITY>
196.4

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(1R,2R,5R,6S,7E)-2,5-dihydroxy-8-isopropyl-1,5-dimethyl-16-oxo-15-oxabicyclo[9.3.2]hexadeca-7,11-dien-6-yl 4-methyl (1R,4E,6E,10E,14R)-7-isopropyl-14-methyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    2.1831   -9.6941    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -8.5862    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -7.5304    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -7.4626    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -6.4444    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -5.9721    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -5.0259    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -3.6822    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.7821    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8676   -3.3044   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -2.4959    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -2.9330    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -2.3819    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.3194    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    0.1016    1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    1.0509    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.1612    1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.4538    1.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5933    1.1902   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.1192   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570    0.8057   -2.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1058    2.0736   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.1644   -3.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.2037   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    2.3671   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    3.7141   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    3.9341   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    5.2658   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    5.7723    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    5.8428   -0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9534    7.2110    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    5.8658   -1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    4.8280   -2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    4.8192   -3.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    4.6989    0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6229    4.8611   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    4.5732    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    3.3090    2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    2.0170    2.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3527    2.2134    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.0240    2.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -1.5366    2.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -2.8730    2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -3.2580    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -3.9740    0.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0891   -3.1377   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -5.1702    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -5.3714    0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8379   -6.1099   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -6.0331   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264  -10.0812    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423  -10.4843    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -9.4055    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -6.3868    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -5.5061    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.8244    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -4.1872   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -2.5355   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.5611   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -2.0469    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -3.4123    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -1.7957    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -3.5802    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -2.1285    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.9849    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -3.2156    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    2.1620    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.0459    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.2930   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    2.5998   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.7678   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3203    0.2667   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4688    4.6229    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    5.4303    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    3.1039    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    3.5459    3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0543    1.2556    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    2.8571    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.1632    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.6811    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -2.8003    3.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -3.6624    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -3.9257    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -2.3800    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -2.5394   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -3.7393   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -2.4512   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -5.7688    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -5.7517   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -7.1586   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -6.6712   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016   -5.0104   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 48 47  1  0
 45 47  1  0
 15 16  2  0
  7  8  2  0
 33 26  1  0
 42 43  1  0
 26 27  2  0
 14 13  1  0
 33 32  1  0
 45 48  1  0
 27 28  1  0
 13 12  1  0
 30 32  1  0
  8 12  1  0
 28 29  1  0
 30 29  1  0
 33 34  2  0
  8  9  1  0
 30 35  1  0
 48 49  1  0
 35 37  1  0
  9 10  1  0
 37 38  1  0
 14 42  2  0
 38 39  1  0
  9 11  1  0
 39 18  1  0
 49 50  1  0
 18 19  1  0
 45 46  1  6
 19 20  2  0
 43 44  1  0
 26 25  1  0
  5  3  1  0
 25 24  1  0
 20 24  1  0
 50  5  1  0
 20 21  1  0
  3  4  2  0
 21 22  1  0
 45 44  1  0
 21 23  1  0
  3  2  1  0
 30 31  1  1
  5  6  2  0
 35 36  1  0
  2  1  1  0
 18 17  1  0
 15 14  1  0
 39 40  1  0
 48106  1  1
 39 41  1  1
 15 17  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 49107  1  0
 49108  1  0
 50109  1  0
 50110  1  0
  6 54  1  0
  7 55  1  0
 13 65  1  0
 13 66  1  0
 12 63  1  0
 12 64  1  0
  9 56  1  6
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 46103  1  0
 46104  1  0
 46105  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 35 88  1  6
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 18 67  1  6
 19 68  1  0
 25 78  1  0
 25 79  1  0
 24 76  1  0
 24 77  1  0
 21 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 36 89  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.183  -9.694   1.652  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.572  -8.586   0.990  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.328  -7.530   1.804  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.566  -7.463   2.999  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.694  -6.444   1.018  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.445  -5.972   1.562  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.353  -5.026   0.952  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.317  -3.682   1.056  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.352  -2.782   0.370  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.868  -3.304  -0.977  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.528  -2.496   1.307  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.287  -2.933   1.886  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.837  -2.382   1.005  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.675  -1.319   1.665  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.261   0.102   1.478  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.029   1.051   1.452  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.085   0.161   1.347  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.650   1.454   1.031  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.593   1.190  -0.123  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.305   1.119  -1.445  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.457   0.806  -2.409  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.106   2.074  -2.968  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.094  -0.164  -3.537  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.114   1.204  -1.987  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.449   2.367  -2.938  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.670   3.714  -2.282  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.724   3.934  -1.475  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.105   5.266  -0.923  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.094   5.772   0.093  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.372   5.843  -0.405  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.953   7.211   0.010  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.437   5.866  -1.872  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.212   4.828  -2.718  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.729   4.819  -3.830  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.299   4.699   0.115  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.623   4.861  -0.417  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.435   4.573   1.640  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.192   3.309   2.090  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.361   2.017   2.310  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.353   2.213   3.454  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.299   1.024   2.791  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.832  -1.537   2.319  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.435  -2.873   2.656  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.625  -3.258   1.771  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.215  -3.974   0.499  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.089  -3.138  -0.739  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.979  -5.170   0.271  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.602  -5.371   0.624  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.838  -6.110  -0.433  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.306  -6.033  -0.300  0.00  0.00           C+0
HETATM   51  H   UNK     0       1.526 -10.081   2.438  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.342 -10.484   0.913  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.155  -9.406   2.065  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.810  -6.387   2.503  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.160  -5.506   0.402  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.867  -1.824   0.147  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.505  -4.187  -0.861  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.467  -2.535  -1.477  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.037  -3.561  -1.644  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.190  -2.047   2.247  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.077  -3.412   1.550  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.231  -1.796   0.842  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.142  -3.580   2.661  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.789  -2.128   2.436  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.444  -1.985   0.060  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.474  -3.216   0.702  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.125   2.162   0.721  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.631   1.046   0.181  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.241   0.293  -1.832  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.454   2.600  -3.669  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.375   2.768  -2.166  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.026   1.823  -3.507  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.992  -0.455  -4.094  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.395   0.281  -4.252  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.644  -1.080  -3.138  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.843   1.197  -1.171  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.320   0.267  -2.521  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.292   2.424  -3.738  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.384   2.107  -3.455  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.391   3.110  -1.228  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.087   5.183  -0.442  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.234   5.990  -1.737  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.433   6.772   0.396  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.171   5.168   1.002  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.982   7.336  -0.344  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.381   8.027  -0.447  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.938   7.350   1.096  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.942   3.759  -0.286  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.538   5.104  -1.359  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.469   4.623   2.143  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.019   5.430   2.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.032   3.104   1.416  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.680   3.546   3.047  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.840   2.657   4.330  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.054   1.256   3.797  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.482   2.857   3.162  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.843   0.163   2.745  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.394  -0.681   2.698  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.789  -2.800   3.693  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.676  -3.662   2.662  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.272  -3.926   2.356  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.239  -2.380   1.534  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.995  -2.539  -0.885  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.954  -3.739  -1.642  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.243  -2.451  -0.667  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.426  -5.769   1.616  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.109  -5.752  -1.433  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.157  -7.159  -0.411  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.873  -6.671  -1.082  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.002  -5.010  -0.547  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3   50    6                                                  
CONECT    6    7    5   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7   12    9                                                  
CONECT    9    8   10   11   56                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   60   61   62                                             
CONECT   12   13    8   63   64                                             
CONECT   13   14   12   65   66                                             
CONECT   14   13   42   15                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15                                                            
CONECT   17   18   15                                                       
CONECT   18   39   19   17   67                                             
CONECT   19   18   20   68                                                  
CONECT   20   19   24   21                                                  
CONECT   21   20   22   23   69                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   73   74   75                                             
CONECT   24   25   20   76   77                                             
CONECT   25   26   24   78   79                                             
CONECT   26   33   27   25                                                  
CONECT   27   26   28   80                                                  
CONECT   28   27   29   81   82                                             
CONECT   29   28   30   83   84                                             
CONECT   30   32   29   35   31                                             
CONECT   31   30   85   86   87                                             
CONECT   32   33   30                                                       
CONECT   33   26   32   34                                                  
CONECT   34   33                                                            
CONECT   35   30   37   36   88                                             
CONECT   36   35   89                                                       
CONECT   37   35   38   90   91                                             
CONECT   38   37   39   92   93                                             
CONECT   39   38   18   40   41                                             
CONECT   40   39   94   95   96                                             
CONECT   41   39   97                                                       
CONECT   42   43   14   98                                                  
CONECT   43   42   44   99  100                                             
CONECT   44   43   45  101  102                                             
CONECT   45   47   48   46   44                                             
CONECT   46   45  103  104  105                                             
CONECT   47   48   45                                                       
CONECT   48   47   45   49  106                                             
CONECT   49   48   50  107  108                                             
CONECT   50   49    5  109  110                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    2.1831   -9.6941    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -8.5862    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -7.5304    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -7.4626    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -6.4444    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -5.9721    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -5.0259    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -3.6822    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.7821    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8676   -3.3044   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -2.4959    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₉

Average Mass

696.9220 Da

Monoisotopic Mass

696.42373 Da

IUPAC Name

10-(1R,2R,5R,6S,7E)-2,5-dihydroxy-1,5-dimethyl-16-oxo-8-(propan-2-yl)-15-oxabicyclo[9.3.2]hexadeca-7,11-dien-6-yl 4-methyl (1R,4E,6E,10E,14R)-14-methyl-7-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

Traditional Name

10-(1R,2R,5R,6S,7E)-2,5-dihydroxy-8-isopropyl-1,5-dimethyl-16-oxo-15-oxabicyclo[9.3.2]hexadeca-7,11-dien-6-yl 4-methyl (1R,4E,6E,10E,14R)-7-isopropyl-14-methyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])/C([H])([H])C([H])([H])[C@]3(O[C@]3([H])C([H])([H])C([H])([H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C\2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])=C(/C([H])([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]1(OC2=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H60O9/c1-26(2)28-13-15-29(11-10-23-41(7)34(49-41)20-19-31(16-14-28)36(43)47-8)37(44)48-35-25-32(27(3)4)18-17-30-12-9-22-40(6,50-38(30)45)33(42)21-24-39(35,5)46/h11-12,14,16,25-27,33-35,42,46H,9-10,13,15,17-24H2,1-8H3/b28-14+,29-11+,31-16+,32-25+/t33-,34-,35+,39-,40-,41-/m1/s1

InChI Key

UMBKWNGTULEFCB-ZTXSXYRFSA-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
Sarcophyton trocheliophorum	JEOL database	Liang, L.-F., et al, Tetrahedron 69, 7381 (2013)

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	6.12	ALOGPS
logP	7.84	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.4 m³·mol⁻¹	ChemAxon
Polarizability	77.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liang, L.-F., et al. (2013). Liang, L.-F., et al, Tetrahedron 69, 7381 (2013). Tetrahedron.

Showing NP-Card for bissartrolide (NP0042519)

MOL for NP0042519 (bissartrolide)

3D MOL for NP0042519 (bissartrolide)

3D SDF for NP0042519 (bissartrolide)

3D-SDF for NP0042519 (bissartrolide)

PDB for NP0042519 (bissartrolide)

3D PDB for NP0042519 (bissartrolide)

SMILES for NP0042519 (bissartrolide)

INCHI for NP0042519 (bissartrolide)

Structure for NP0042519 (bissartrolide)

3D Structure for NP0042519 (bissartrolide)