NP-MRD: Showing NP-Card for Vatiamide D (NP0019722)

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Record Information

Version

2.0

Created at

2021-01-06 05:15:13 UTC

Updated at

2021-07-15 17:31:44 UTC

NP-MRD ID

NP0019722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vatiamide D

Provided By

NPAtlas

Description

Vatiamide D is found in Moorea. Based on a literature review very few articles have been published on Vatiamide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

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M  END

     RDKit          3D

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    3.3130   -1.3146   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.4550   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.7033    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.5679    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0809    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.0431    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.5656    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.0454    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.3883   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    3.1087    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674    1.7248   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.3596    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    2.5779    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    0.9801    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736    0.8781    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586   -1.1988    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591   -1.3275    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231   -2.3578   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -1.2507   -0.8359 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  3  0
 38 39  1  0
 17 40  1  0
  8 41  1  0
 41  3  1  0
 40 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  6
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 41 85  1  0
 41 86  1  0
M  END


  Mrv1652307042107493D          

 86 87  0  0  0  0            999 V2000
  -10.4313   -0.4625   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    0.2018   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.5757    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -0.3020    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9548   -1.1057    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -0.8237    4.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1101    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0728   -2.3555    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6947   -2.3338    0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1088    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3107    0.1368    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3088    1.2681    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6514    2.3036    0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    3.5169    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.7184    0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8617    1.7239    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.5535   -0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4126   -0.3941   -1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.1065   -0.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576   -0.3660   -1.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.8196   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.8711   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.0575   -2.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0683   -0.6637   -2.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7507   -0.7442   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -0.1242   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -0.1926    0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7462   -1.0242    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.1705    0.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5361    2.1282    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9715    1.7199   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    1.5702   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    1.1218   -1.9012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8135    1.5262    1.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9648    0.6380    1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8325   -0.8280    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2371   -1.4223   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -1.9628   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -2.8272   -2.5050 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.4882    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0238   -1.6425    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0159    0.2850   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8537   -1.1037   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -1.1423   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183    0.5167    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -3.4668    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -3.1776    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498   -2.5934   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.9171    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    0.5517    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -0.0430   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.6839   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252    4.3452    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    3.4090   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    3.7912   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.4727    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.2300    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    2.4248    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    2.2844   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.1675   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -1.2288    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.4944   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.0389   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.9892   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.6637   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.0334   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.3146   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.4550   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.7033    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.5679    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0809    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.0431    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.5656    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.0454    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.3883   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    3.1087    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674    1.7248   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.3596    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    2.5779    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    0.9801    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736    0.8781    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586   -1.1988    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591   -1.3275    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231   -2.3578   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -1.2507   -0.8359 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  3  0  0  0  0
 38 39  1  0  0  0  0
 17 40  1  0  0  0  0
  8 41  1  0  0  0  0
 41  3  1  0  0  0  0
 40 10  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  4 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  1  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(O[C@]([H])(C([H])([H])[C@@]2([H])OC(=O)C([H])=C(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])Cl)\C([H])([H])C([H])([H])C([H])([H])C#CBr

> <INCHI_IDENTIFIER>
InChI=1S/C31H45BrClNO7/c1-22(13-14-24(20-33)11-6-5-9-15-32)10-7-8-12-29(35)34-21-31(37)23(2)28(39-4)18-27(41-31)17-26-16-25(38-3)19-30(36)40-26/h7,10,19-20,22-23,26-28,37H,5-6,8,11-14,16-18,21H2,1-4H3,(H,34,35)/b10-7+,24-20+/t22-,23-,26-,27+,28+,31+/m0/s1

> <INCHI_KEY>
MUWOPMUWBVOVID-XPKNVKJBSA-N

> <FORMULA>
C31H45BrClNO7

> <MOLECULAR_WEIGHT>
659.06

> <EXACT_MASS>
657.206793

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1302002491736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6R,9E)-14-bromo-9-(chloromethylidene)-N-{[(2S,3S,4R,6R)-2-hydroxy-4-methoxy-6-{[(2R)-4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.943399999999997

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.589023370196053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.399196947994618

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2583238861940225

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000001

> <JCHEM_REFRACTIVITY>
164.86639999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6R,9E)-14-bromo-9-(chloromethylidene)-N-{[(2S,3S,4R,6R)-2-hydroxy-4-methoxy-6-{[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
  -10.4313   -0.4625   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    0.2018   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.5757    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -0.3020    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9548   -1.1057    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -0.8237    4.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6947   -2.3338    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1088    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3088    1.2681    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5361    2.1282    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.7199   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    1.5702   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8135    1.5262    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648    0.6380    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -0.8280    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -1.4223   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -1.9628   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -2.8272   -2.5050 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.4882    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0238   -1.6425    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0159    0.2850   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8537   -1.1037   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1402   -1.1423   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183    0.5167    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885   -3.4668    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -3.1776    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498   -2.5934   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.9171    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    0.5517    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -0.0430   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.6839   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252    4.3452    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    3.4090   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    3.7912   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.4727    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.2300    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    2.4248    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    2.2844   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.1675   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -1.2288    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.4944   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.0389   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.9892   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.6637   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.0334   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.3146   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.4550   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.7033    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.5679    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0809    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.0431    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.5656    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    1.0454    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.3883   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    3.1087    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674    1.7248   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.3596    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    2.5779    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    0.9801    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736    0.8781    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586   -1.1988    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8591   -1.3275    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8231   -2.3578   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -1.2507   -0.8359 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
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 32 33  1  0
 31 34  1  0
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 35 36  1  0
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 37 38  3  0
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 41  3  1  0
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  4 45  1  0
  8 46  1  1
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 41 85  1  0
 41 86  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.431  -0.463  -1.019  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.621   0.202  -0.051  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.807  -0.576   0.774  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.800  -0.302   2.060  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.955  -1.106   2.929  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.964  -0.824   4.161  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.204  -2.110   2.384  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.073  -2.356   1.004  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.695  -2.334   0.496  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.863  -1.109   0.652  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.311   0.137   0.029  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.309   1.268   0.050  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.651   2.304   0.900  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.751   3.517   0.187  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.942   0.718   0.435  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.862   1.724   0.283  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.809  -0.554  -0.329  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.413  -0.394  -1.593  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.451  -1.107  -0.511  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.558  -0.366  -1.350  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.773  -0.820  -1.552  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.167  -1.871  -0.996  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.696  -0.058  -2.416  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.068  -0.664  -2.513  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.751  -0.744  -1.182  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.898  -0.124  -0.965  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.585  -0.193   0.341  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.746  -1.024   1.294  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.752   1.171   0.943  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.536   2.128   0.134  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.971   1.720  -0.109  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.304   1.570  -1.365  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       9.900   1.122  -1.901  0.00  0.00          Cl+0
HETATM   34  C   UNK     0       8.813   1.526   1.032  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.965   0.638   1.111  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.832  -0.828   1.105  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.237  -1.422  -0.041  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.743  -1.963  -1.016  0.00  0.00           C+0
HETATM   39 Br   UNK     0       7.972  -2.827  -2.505  0.00  0.00          Br+0
HETATM   40  O   UNK     0      -3.552  -1.488   0.414  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.024  -1.643   0.122  0.00  0.00           C+0
HETATM   42  H   UNK     0     -11.016   0.285  -1.593  0.00  0.00           H+0
HETATM   43  H   UNK     0      -9.854  -1.104  -1.688  0.00  0.00           H+0
HETATM   44  H   UNK     0     -11.140  -1.142  -0.464  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.418   0.517   2.471  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.388  -3.467   0.934  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.078  -3.178   0.946  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.650  -2.593  -0.610  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.863  -0.917   1.784  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.194   0.552   0.555  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.619  -0.043  -1.021  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.206   1.684  -0.970  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.025   4.345   0.871  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.471   3.409  -0.664  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.774   3.791  -0.274  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.065   0.473   1.543  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.878   1.230   0.403  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.915   2.425   1.172  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.857   2.284  -0.653  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.947   0.303  -2.087  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.520  -2.167  -0.897  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.006  -1.229   0.523  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.888   0.494  -1.822  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.258   0.039  -3.439  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.836   0.989  -2.066  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.040  -1.664  -3.001  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.703  -0.033  -3.166  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.313  -1.315  -0.378  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.331   0.455  -1.803  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.534  -0.703   0.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.770  -0.568   1.421  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.234  -1.081   2.304  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.682  -2.043   0.889  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.690   1.566   1.068  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.190   1.045   1.962  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.036   2.388  -0.829  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.529   3.109   0.702  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.567   1.725  -2.181  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.159   1.360   1.982  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.233   2.578   1.323  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.814   0.980   0.415  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.474   0.878   2.128  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.259  -1.199   2.014  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.859  -1.327   1.264  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.823  -2.358  -0.281  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.584  -1.251  -0.836  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   41   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   40   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   15   52                                             
CONECT   13   12   14                                                       
CONECT   14   13   53   54   55                                             
CONECT   15   12   16   17   56                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   18   19   40                                             
CONECT   18   17   60                                                       
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   26   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   28   29   70                                             
CONECT   28   27   71   72   73                                             
CONECT   29   27   30   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   32   34                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32                                                            
CONECT   34   31   35   79   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   37   83   84                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   17   10                                                       
CONECT   41    8    3   85   86                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

RDKit          3D

86 87  0  0  0  0  0  0  0  0999 V2000
  -10.4313   -0.4625   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209    0.2018   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.5757    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -0.3020    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9548   -1.1057    2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -0.8237    4.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -2.1101    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0728   -2.3555    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6947   -2.3338    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.1088    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3107    0.1368    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    1.2681    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6514    2.3036    0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    3.5169    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.7184    0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8617    1.7239    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.5535   -0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4126   -0.3941   -1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5576   -0.3660   -1.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.8196   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.8711   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7431   -1.9628   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4705    3.4090   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    3.7912   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.4727    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.2300    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    2.4248    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    2.2844   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031   -2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.1675   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -1.2288    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.4944   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.0389   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.9892   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.6637   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.0334   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.3146   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.4550   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.7033    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.5679    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0809    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -2.0431    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.5656    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5836   -1.2507   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 41 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(6R)-14-Bromo-9-(chloromethylidene)-N-({2-hydroxy-4-methoxy-6-[(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]-3-methyloxan-2-yl}methyl)-6-methyltetradec-4-en-13-ynimidate	Generator

Chemical Formula

C₃₁H₄₅BrClNO₇

Average Mass

659.0600 Da

Monoisotopic Mass

657.20679 Da

IUPAC Name

(4E,6R,9E)-14-bromo-9-(chloromethylidene)-N-{[(2S,3S,4R,6R)-2-hydroxy-4-methoxy-6-{[(2R)-4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

Traditional Name

(4E,6R,9E)-14-bromo-9-(chloromethylidene)-N-{[(2S,3S,4R,6R)-2-hydroxy-4-methoxy-6-{[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

CAS Registry Number

Not Available

SMILES

COC1CC(CC2CC(OC)=CC(=O)O2)OC(O)(CNC(=O)CCC=C[C@H](C)CCC(CCCC#CBr)=CCl)C1C

InChI Identifier

InChI=1S/C31H45BrClNO7/c1-22(13-14-24(20-33)11-6-5-9-15-32)10-7-8-12-29(35)34-21-31(37)23(2)28(39-4)18-27(41-31)17-26-16-25(38-3)19-30(36)40-26/h7,10,19-20,22-23,26-28,37H,5-6,8,11-14,16-18,21H2,1-4H3,(H,34,35)/t22-,23?,26?,27?,28?,31?/m0/s1

InChI Key

MUWOPMUWBVOVID-XPKNVKJBSA-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
Moorea	NPAtlas	31071229

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	5.2	ALOGPS
logP	4.94	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.32 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	164.87 m³·mol⁻¹	ChemAxon
Polarizability	67.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025673

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vatiamide D (NP0019722)

MOL for NP0019722 (Vatiamide D)

3D MOL for NP0019722 (Vatiamide D)

3D SDF for NP0019722 (Vatiamide D)

3D-SDF for NP0019722 (Vatiamide D)

PDB for NP0019722 (Vatiamide D)

3D PDB for NP0019722 (Vatiamide D)

SMILES for NP0019722 (Vatiamide D)

INCHI for NP0019722 (Vatiamide D)

Structure for NP0019722 (Vatiamide D)

3D Structure for NP0019722 (Vatiamide D)