NP-MRD: Showing NP-Card for kadnanolactone H (NP0039928)

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Record Information

Version

2.0

Created at

2021-06-20 22:13:29 UTC

Updated at

2021-06-30 00:13:32 UTC

NP-MRD ID

NP0039928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadnanolactone H

Provided By

JEOL Database JEOL Logo

Description

kadnanolactone H is found in Kadsura ananosma. kadnanolactone H was first documented in 2010 (Yang, J.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100133D          

 78 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.5192    1.8957    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.1363    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  6
 23 24  2  0
 18 17  1  0
 26 27  1  0
 35 13  1  0
 32 28  1  0
 28 27  1  0
 21 22  1  6
 18 35  1  0
 28 29  1  1
 15 16  2  0
 28 30  1  0
 35 34  1  0
 26 66  1  6
 16 17  1  0
 32 73  1  6
 18 20  1  0
 35 78  1  1
 13 11  1  0
  9  7  1  0
 34 33  1  0
  7  5  1  0
  5  6  1  0
 11 10  1  0
 20 21  1  0
  5  4  1  0
 10  9  1  0
  7  8  1  0
 33 32  1  0
 30 31  1  0
 21 32  1  0
 13 14  1  1
  4  3  1  0
  9 15  1  0
 21 26  1  0
 15 13  1  0
 26 25  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36  4  1  0
  9 50  1  6
 37 38  2  0
 25 23  1  0
  2  1  1  0
  4 43  1  6
 23 22  1  0
 11 12  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 11 53  1  1
 10 51  1  0
 10 52  1  0
 19 61  1  0
 34 76  1  0
 34 77  1  0
 20 62  1  0
 20 63  1  0
 33 74  1  0
 33 75  1  0
 25 64  1  0
 25 65  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
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  7 46  1  1
  5 44  1  1
  6 45  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 31 72  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 12 54  1  0
M  END


  Mrv1652306212100133D          

 78 83  0  0  0  0            999 V2000
   -7.4762   -0.6658   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108   -1.1885   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.7705   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.6086   -1.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5188   -2.4000   -0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3979   -3.2373   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.5516    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8006   -2.4784    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.3337    0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.7242    1.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0583    1.4101    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0036    2.4411    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    0.2672    1.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677   -0.6040    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.5186    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.9753   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.6523   -1.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6928    0.7181   -0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8736    1.7276   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.9214   -0.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8066    2.3109   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9854    3.2819   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.7532   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    4.5776   -3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    3.0762   -2.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1694    2.4284   -1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9710    3.2864   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.0557    0.7326 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9074    4.3255    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    1.8792    1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0293    0.6272    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.8405    0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4154    2.0701    1.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8942    1.9455    1.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4390    0.6806    0.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2969   -2.5655   -2.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816   -2.3450   -3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   -3.0042   -4.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226   -1.4304   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    0.2053   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -0.3618   -3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    0.0811   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.0357   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -3.0990   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -3.7298   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -1.1326    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.9623    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -3.3331    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -2.8722    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    0.1879   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.4357    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9010   -0.8870    3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.0722    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5336    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -1.4424   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.6035   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4702   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.5825   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.7066   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.1600   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    2.3306   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    3.8073   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    1.4800   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    5.2065    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.2543    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    4.5152    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    2.0367    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    1.7961    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -0.0277    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    3.8409    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.0788    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.6182    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    2.8521    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    1.8957    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.1363    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  6  0  0  0
 23 24  2  0  0  0  0
 18 17  1  0  0  0  0
 26 27  1  0  0  0  0
 35 13  1  0  0  0  0
 32 28  1  0  0  0  0
 28 27  1  0  0  0  0
 21 22  1  6  0  0  0
 18 35  1  0  0  0  0
 28 29  1  1  0  0  0
 15 16  2  0  0  0  0
 28 30  1  0  0  0  0
 35 34  1  0  0  0  0
 26 66  1  6  0  0  0
 16 17  1  0  0  0  0
 32 73  1  6  0  0  0
 18 20  1  0  0  0  0
 35 78  1  1  0  0  0
 13 11  1  0  0  0  0
  9  7  1  0  0  0  0
 34 33  1  0  0  0  0
  7  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 33 32  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 13 14  1  1  0  0  0
  4  3  1  0  0  0  0
  9 15  1  0  0  0  0
 21 26  1  0  0  0  0
 15 13  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36  4  1  0  0  0  0
  9 50  1  6  0  0  0
 37 38  2  0  0  0  0
 25 23  1  0  0  0  0
  2  1  1  0  0  0  0
  4 43  1  6  0  0  0
 23 22  1  0  0  0  0
 11 12  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 11 53  1  1  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 19 61  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
  7 46  1  1  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 31 72  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 12 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]3(O[H])C([H])([H])C([H])=C4[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-14-9-18(36-25(14)34)24(33)15(2)16-10-21(31)27(4)17(16)7-8-28(35)12-29-19(5-6-20(27)28)26(3,13-30)37-22(29)11-23(32)38-29/h7,9,15-16,18-22,24,30-31,33,35H,5-6,8,10-13H2,1-4H3/t15-,16+,18-,19-,20-,21-,22+,24-,26+,27-,28-,29+/m0/s1

> <INCHI_KEY>
HVIAOXIDDIWHRB-CBPNHUKHSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65364052767592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,9S,10S,13S,14R,15S,17R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9-(hydroxymethyl)-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-18-en-5-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.6279561956666663

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.420094620360945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.355575507409007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9671134378769226

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
135.7334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,9S,10S,13S,14R,15S,17R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9-(hydroxymethyl)-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-18-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -7.4762   -0.6658   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108   -1.1885   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.7705   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.6086   -1.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5188   -2.4000   -0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3979   -3.2373   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.5516    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8006   -2.4784    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.3337    0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.7242    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.4101    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0036    2.4411    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    0.2672    1.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677   -0.6040    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.5186    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.9753   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.6523   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.7181   -0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8736    1.7276   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.9214   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.3109   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9854    3.2819   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.7532   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    4.5776   -3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    3.0762   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    2.4284   -1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9710    3.2864   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.0557    0.7326 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9074    4.3255    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    1.8792    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.6272    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    2.8405    0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4154    2.0701    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    1.9455    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.6806    0.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2969   -2.5655   -2.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816   -2.3450   -3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   -3.0042   -4.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226   -1.4304   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    0.2053   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -0.3618   -3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    0.0811   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.0357   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -3.0990   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -3.7298   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -1.1326    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.9623    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -3.3331    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -2.8722    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    0.1879   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.4357    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.2680    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.8892    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.0623   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -0.8870    3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.0722    3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5336    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -1.4424   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.6035   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4702   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.5825   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.7066   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.1600   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    2.3306   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    3.8073   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    1.4800   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    5.2065    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.2543    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    4.5152    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    2.0367    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    1.7961    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -0.0277    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    3.8409    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    1.0788    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.6182    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    2.8521    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    1.8957    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -0.1363    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  6
 23 24  2  0
 18 17  1  0
 26 27  1  0
 35 13  1  0
 32 28  1  0
 28 27  1  0
 21 22  1  6
 18 35  1  0
 28 29  1  1
 15 16  2  0
 28 30  1  0
 35 34  1  0
 26 66  1  6
 16 17  1  0
 32 73  1  6
 18 20  1  0
 35 78  1  1
 13 11  1  0
  9  7  1  0
 34 33  1  0
  7  5  1  0
  5  6  1  0
 11 10  1  0
 20 21  1  0
  5  4  1  0
 10  9  1  0
  7  8  1  0
 33 32  1  0
 30 31  1  0
 21 32  1  0
 13 14  1  1
  4  3  1  0
  9 15  1  0
 21 26  1  0
 15 13  1  0
 26 25  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36  4  1  0
  9 50  1  6
 37 38  2  0
 25 23  1  0
  2  1  1  0
  4 43  1  6
 23 22  1  0
 11 12  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 11 53  1  1
 10 51  1  0
 10 52  1  0
 19 61  1  0
 34 76  1  0
 34 77  1  0
 20 62  1  0
 20 63  1  0
 33 74  1  0
 33 75  1  0
 25 64  1  0
 25 65  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
  7 46  1  1
  5 44  1  1
  6 45  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 31 72  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 12 54  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      -7.476  -0.666  -2.874  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.111  -1.188  -2.658  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.143  -0.771  -1.845  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.929  -1.609  -1.981  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.519  -2.400  -0.719  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.398  -3.237  -1.030  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.235  -1.552   0.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.801  -2.478   1.697  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.287  -0.334   0.351  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.428   0.724   1.469  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.058   1.410   1.556  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.004   2.441   0.573  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.037   0.267   1.327  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.068  -0.604   2.607  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.780  -0.519   0.246  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.180  -0.975  -0.862  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.247  -0.652  -1.184  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.693   0.718  -0.588  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.874   1.728  -1.195  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.181   0.921  -0.980  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.807   2.311  -0.787  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.985   3.282  -1.475  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.612   3.753  -2.590  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.118   4.578  -3.342  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.925   3.076  -2.796  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.169   2.428  -1.460  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.971   3.286  -0.635  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.563   3.056   0.733  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.907   4.325   1.518  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.386   1.879   1.313  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.029   0.627   0.730  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.034   2.841   0.634  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.415   2.070   1.796  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.894   1.946   1.697  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.439   0.681   0.941  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.297  -2.566  -2.995  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.582  -2.345  -3.388  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.191  -3.004  -4.209  0.00  0.00           O+0
HETATM   39  H   UNK     0      -8.223  -1.430  -2.637  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.674   0.205  -2.241  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.611  -0.362  -3.917  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.218   0.081  -1.183  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.088  -1.036  -2.385  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.331  -3.099  -0.476  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.635  -3.730  -1.839  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.207  -1.133   0.850  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.831  -1.962   2.660  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.481  -3.333   1.781  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.791  -2.872   1.546  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.597   0.188  -0.565  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.225   1.436   1.222  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.687   0.268   2.430  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.935   1.889   2.532  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.608   2.062  -0.243  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.901  -0.887   3.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.598  -0.072   3.405  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.614  -1.534   2.407  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.754  -1.442  -1.656  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.328  -0.604  -2.278  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.891  -1.470  -0.841  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.349   2.583  -1.169  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.247   0.707  -2.057  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.794   0.160  -0.484  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.800   2.331  -3.587  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.693   3.807  -3.058  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.704   1.480  -1.573  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.436   5.207   1.067  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.588   4.254   2.562  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.987   4.515   1.496  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.452   2.037   1.114  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.240   1.796   2.396  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.668  -0.028   1.066  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.575   3.841   0.673  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.861   1.079   1.920  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.646   2.618   2.719  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.464   2.852   1.258  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.519   1.896   2.726  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.082  -0.136   1.306  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3   37    1                                                  
CONECT    3    4    2   42                                                  
CONECT    4    5    3   36   43                                             
CONECT    5    7    6    4   44                                             
CONECT    6    5   45                                                       
CONECT    7    9    5    8   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   15   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   13   10   12   53                                             
CONECT   12   11   54                                                       
CONECT   13   35   11   14   15                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16    9   13                                                  
CONECT   16   15   17   58                                                  
CONECT   17   18   16   59   60                                             
CONECT   18   19   17   35   20                                             
CONECT   19   18   61                                                       
CONECT   20   18   21   62   63                                             
CONECT   21   22   20   32   26                                             
CONECT   22   21   23                                                       
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   26   23   64   65                                             
CONECT   26   27   66   21   25                                             
CONECT   27   26   28                                                       
CONECT   28   32   27   29   30                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   70   71                                             
CONECT   31   30   72                                                       
CONECT   32   28   73   33   21                                             
CONECT   33   34   32   74   75                                             
CONECT   34   35   33   76   77                                             
CONECT   35   13   18   34   78                                             
CONECT   36   37    4                                                       
CONECT   37    2   36   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
   -7.4762   -0.6658   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108   -1.1885   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.7705   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.6086   -1.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5188   -2.4000   -0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3979   -3.2373   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.5516    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8006   -2.4784    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -0.3337    0.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.7242    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.4101    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0036    2.4411    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    0.2672    1.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677   -0.6040    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.5186    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.9753   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.6523   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.7181   -0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8736    1.7276   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.9214   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.3109   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9854    3.2819   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.7532   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    4.5776   -3.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9868    4.5152    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2401    1.7961    2.3955 H   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

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

(1S,3R,7R,9S,10S,13S,14R,15S,17R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9-(hydroxymethyl)-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-18-en-5-one

Traditional Name

(1S,3R,7R,9S,10S,13S,14R,15S,17R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9-(hydroxymethyl)-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-18-en-5-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]3(O[H])C([H])([H])C([H])=C4[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O9/c1-14-9-18(36-25(14)34)24(33)15(2)16-10-21(31)27(4)17(16)7-8-28(35)12-29-19(5-6-20(27)28)26(3,13-30)37-22(29)11-23(32)38-29/h7,9,15-16,18-22,24,30-31,33,35H,5-6,8,10-13H2,1-4H3/t15-,16+,18-,19-,20-,21-,22+,24-,26+,27-,28-,29+/m0/s1

InChI Key

HVIAOXIDDIWHRB-CBPNHUKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura ananosma	JEOL database	Yang, J.-H., et al, Tetrahedron 66, 8880 (2010).

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.32	ALOGPS
logP	0.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	56.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Yang, J.-H., et al. (2010). Yang, J.-H., et al, Tetrahedron 66, 8880 (2010).. Tetrahedron.

Showing NP-Card for kadnanolactone H (NP0039928)

MOL for NP0039928 (kadnanolactone H)

3D MOL for NP0039928 (kadnanolactone H)

3D SDF for NP0039928 (kadnanolactone H)

3D-SDF for NP0039928 (kadnanolactone H)

PDB for NP0039928 (kadnanolactone H)

3D PDB for NP0039928 (kadnanolactone H)

SMILES for NP0039928 (kadnanolactone H)

INCHI for NP0039928 (kadnanolactone H)

Structure for NP0039928 (kadnanolactone H)

3D Structure for NP0039928 (kadnanolactone H)