NP-MRD: Showing NP-Card for tupisteroide C (NP0041903)

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Record Information

Version

2.0

Created at

2021-06-20 23:42:15 UTC

Updated at

2021-06-30 00:16:41 UTC

NP-MRD ID

NP0041903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tupisteroide C

Provided By

JEOL Database JEOL Logo

Description

tupisteroide C is found in Tupistra chinensis. tupisteroide C was first documented in 2012 (Liu, C.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101423D          

 79 84  0  0  0  0            999 V2000
    5.5771    6.2336    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0984    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    4.7684   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8290    3.9153    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.6056    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7572    2.6617    1.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0284    4.0357    1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    4.0441    2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    4.8610    5.0984    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0284    4.0357    1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7471   -0.9856    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.9060    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.0809    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.9497    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    3.4756    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.8805    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.9433    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 32 33  1  0
  7  2  1  0
 33 12  1  0
 28 30  1  0
 18 16  1  0
 12 11  1  0
 11 10  1  0
 35 33  1  0
 16 14  1  0
 22 23  1  0
 14 13  1  0
 13 50  1  1
 30 13  1  0
 12 49  1  6
  2  3  1  0
 33 34  1  1
  3  4  1  0
 30 67  1  6
 35 10  1  0
 30 31  1  0
 13 12  1  0
 32 31  1  0
 10  9  1  0
  5 36  1  0
 36 35  1  0
  2  1  2  3
 36 37  1  0
 28 26  1  0
 18 19  1  1
 28 18  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 20 21  1  0
 18 20  1  0
 35 75  1  6
  5  6  1  0
 10 46  1  6
 20 22  1  0
 14 15  1  0
  6  7  1  0
 16 17  1  0
 28 29  1  1
  7  8  1  0
  5  4  1  6
  5  9  1  0
 23 59  1  0
  1 38  1  0
  1 39  1  0
  7 44  1  1
  6 42  1  0
  6 43  1  0
  3 40  1  0
  3 41  1  0
 16 53  1  6
 14 51  1  6
 31 68  1  0
 31 69  1  0
 26 62  1  1
 24 60  1  6
 20 56  1  6
 22 58  1  6
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 70  1  0
 32 71  1  0
 11 47  1  0
 11 48  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 36 76  1  1
 37 77  1  0
 37 78  1  0
 37 79  1  0
 19 55  1  0
 27 63  1  0
 25 61  1  0
 21 57  1  0
 15 52  1  0
 17 54  1  0
  8 45  1  0
M  END


  Mrv1652306212101423D          

 79 84  0  0  0  0            999 V2000
    5.5771    6.2336    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0984    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    4.7684   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8290    3.9153    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.6056    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7572    2.6617    1.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0284    4.0357    1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    4.0441    2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.8355   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.5034   -0.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8712    0.1782   -1.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5594   -0.3296   -0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -1.7522   -1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0039   -1.9985   -2.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7385   -0.9446   -3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.3697   -3.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3479   -4.3993   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -3.6630   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197   -5.0633   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.8187   -2.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2181   -3.1539   -4.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -3.0144   -2.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9640   -4.3362   -2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -2.7718   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6643   -3.1329   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -3.6270   -0.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6832   -5.0103   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -3.4362   -0.7804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9616   -4.5033   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.9845   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2637   -1.6021    1.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6354   -0.2263    1.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7473   -0.0828    0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7311   -1.0760    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.3773    0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3418    1.8166    1.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7286    2.5771    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    6.4797    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    6.9481    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    5.6751   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    4.2878   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    2.4402    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.8786    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.2264    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    4.8537    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    2.3185   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.3431   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.5023   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.3579   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.4629   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -1.9536   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -1.1046   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -3.4397   -4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -5.2271   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -5.3086   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.7519   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -4.0908   -4.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -2.3342   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.3921   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.7074   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -2.7733    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -3.4204    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -5.0401   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -4.4753    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -5.5226   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.3658   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.2657   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.5790    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.3628    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    0.5493    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.0729    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.1215    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.9856    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.9060    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.0809    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.9497    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    3.4756    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.8805    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.9433    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 32 33  1  0  0  0  0
  7  2  1  0  0  0  0
 33 12  1  0  0  0  0
 28 30  1  0  0  0  0
 18 16  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 35 33  1  0  0  0  0
 16 14  1  0  0  0  0
 22 23  1  0  0  0  0
 14 13  1  0  0  0  0
 13 50  1  1  0  0  0
 30 13  1  0  0  0  0
 12 49  1  6  0  0  0
  2  3  1  0  0  0  0
 33 34  1  1  0  0  0
  3  4  1  0  0  0  0
 30 67  1  6  0  0  0
 35 10  1  0  0  0  0
 30 31  1  0  0  0  0
 13 12  1  0  0  0  0
 32 31  1  0  0  0  0
 10  9  1  0  0  0  0
  5 36  1  0  0  0  0
 36 35  1  0  0  0  0
  2  1  2  3  0  0  0
 36 37  1  0  0  0  0
 28 26  1  0  0  0  0
 18 19  1  1  0  0  0
 28 18  1  0  0  0  0
 26 27  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 35 75  1  6  0  0  0
  5  6  1  0  0  0  0
 10 46  1  6  0  0  0
 20 22  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
 28 29  1  1  0  0  0
  7  8  1  0  0  0  0
  5  4  1  6  0  0  0
  5  9  1  0  0  0  0
 23 59  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  7 44  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 16 53  1  6  0  0  0
 14 51  1  6  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 26 62  1  1  0  0  0
 24 60  1  6  0  0  0
 20 56  1  6  0  0  0
 22 58  1  6  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 36 76  1  1  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 19 55  1  0  0  0  0
 27 63  1  0  0  0  0
 25 61  1  0  0  0  0
 21 57  1  0  0  0  0
 15 52  1  0  0  0  0
 17 54  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[H])C([H])([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O10/c1-10-9-36-26(8-14(10)28)11(2)17-15(37-26)7-13-16-12(5-6-24(13,17)3)25(4)21(32)19(30)20(31)23(34)27(25,35)22(33)18(16)29/h11-23,28-35H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+,27-/m0/s1

> <INCHI_KEY>
VMRTWCCKWMUGSN-CESALMAWSA-N

> <FORMULA>
C27H42O10

> <MOLECULAR_WEIGHT>
526.623

> <EXACT_MASS>
526.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.86176180178271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4R,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'S,19'R,20'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-4,14',15',16',17',18',19',20'-octol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.7895090606666668

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.772234502171525

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.060413941180379

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639952377923265

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
127.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4R,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'S,19'R,20'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-4,14',15',16',17',18',19',20'-octol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    5.5771    6.2336    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0984    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    4.7684   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    3.9153    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.6056    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7572    2.6617    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    4.0357    1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    4.0441    2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.8355   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.5034   -0.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8712    0.1782   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.3296   -0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -1.7522   -1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0039   -1.9985   -2.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7385   -0.9446   -3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.3697   -3.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3479   -4.3993   -2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -3.6630   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197   -5.0633   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.8187   -2.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2181   -3.1539   -4.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -3.0144   -2.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9640   -4.3362   -2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -2.7718   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6643   -3.1329   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -3.6270   -0.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6832   -5.0103   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -3.4362   -0.7804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9616   -4.5033   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.9845   -0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2637   -1.6021    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.2263    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.0828    0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7311   -1.0760    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.3773    0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3418    1.8166    1.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7286    2.5771    2.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    6.4797    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    6.9481    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    5.6751   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    4.2878   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    2.4402    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.8786    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    4.2264    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    4.8537    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    2.3185   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.3431   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.5023   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.3579   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.4629   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -1.9536   -3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -1.1046   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -3.4397   -4.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -5.2271   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -5.3086   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.7519   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -4.0908   -4.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -2.3342   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.3921   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.7074   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -2.7733    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -3.4204    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -5.0401   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -4.4753    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -5.5226   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.3658   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.2657   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.5790    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.3628    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    0.5493    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.0729    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.1215    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.9856    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.9060    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.0809    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.9497    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    3.4756    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.8805    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.9433    3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 32 33  1  0
  7  2  1  0
 33 12  1  0
 28 30  1  0
 18 16  1  0
 12 11  1  0
 11 10  1  0
 35 33  1  0
 16 14  1  0
 22 23  1  0
 14 13  1  0
 13 50  1  1
 30 13  1  0
 12 49  1  6
  2  3  1  0
 33 34  1  1
  3  4  1  0
 30 67  1  6
 35 10  1  0
 30 31  1  0
 13 12  1  0
 32 31  1  0
 10  9  1  0
  5 36  1  0
 36 35  1  0
  2  1  2  3
 36 37  1  0
 28 26  1  0
 18 19  1  1
 28 18  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 20 21  1  0
 18 20  1  0
 35 75  1  6
  5  6  1  0
 10 46  1  6
 20 22  1  0
 14 15  1  0
  6  7  1  0
 16 17  1  0
 28 29  1  1
  7  8  1  0
  5  4  1  6
  5  9  1  0
 23 59  1  0
  1 38  1  0
  1 39  1  0
  7 44  1  1
  6 42  1  0
  6 43  1  0
  3 40  1  0
  3 41  1  0
 16 53  1  6
 14 51  1  6
 31 68  1  0
 31 69  1  0
 26 62  1  1
 24 60  1  6
 20 56  1  6
 22 58  1  6
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 70  1  0
 32 71  1  0
 11 47  1  0
 11 48  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 36 76  1  1
 37 77  1  0
 37 78  1  0
 37 79  1  0
 19 55  1  0
 27 63  1  0
 25 61  1  0
 21 57  1  0
 15 52  1  0
 17 54  1  0
  8 45  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       5.577   6.234   0.855  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.861   5.098   0.939  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.797   4.768  -0.075  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.829   3.915   0.530  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.350   2.606   0.790  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.757   2.662   1.401  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.028   4.036   1.998  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.342   4.044   2.544  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.391   1.835  -0.430  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.037   1.503  -0.724  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.871   0.178  -1.467  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.559  -0.330  -0.876  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.084  -1.752  -1.208  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.004  -1.999  -2.729  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.739  -0.945  -3.344  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.603  -3.370  -3.068  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.348  -4.399  -2.753  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.951  -3.663  -2.346  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.220  -5.063  -2.627  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.098  -2.819  -2.999  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.218  -3.154  -4.390  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.469  -3.014  -2.343  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.964  -4.336  -2.618  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.392  -2.772  -0.832  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.664  -3.133  -0.262  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.298  -3.627  -0.166  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.683  -5.010  -0.262  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.869  -3.436  -0.780  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.962  -4.503  -0.095  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.301  -1.984  -0.504  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.264  -1.602   1.004  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.635  -0.226   1.292  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.747  -0.083   0.641  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.731  -1.076   1.308  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.292   1.377   0.623  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.342   1.817   1.650  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.729   2.577   2.818  0.00  0.00           C+0
HETATM   38  H   UNK     0       6.360   6.480   1.564  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.407   6.948   0.055  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.275   5.675  -0.399  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.226   4.288  -0.962  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.513   2.440   0.634  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.907   1.879   2.155  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.327   4.226   2.818  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.419   4.854   3.075  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.603   2.318  -1.318  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.805   0.343  -2.547  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.710  -0.502  -1.291  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.226   0.358  -1.235  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.816  -2.463  -0.816  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.021  -1.954  -3.138  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.723  -1.105  -4.306  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.748  -3.440  -4.153  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.177  -5.227  -2.805  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.019  -5.309  -2.107  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.875  -1.752  -2.950  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.510  -4.091  -4.386  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.199  -2.334  -2.797  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.810  -4.392  -2.131  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.223  -1.707  -0.637  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.688  -2.773   0.645  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.292  -3.420   0.909  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.648  -5.040  -0.103  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.075  -4.475   0.995  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.214  -5.523  -0.405  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.101  -4.366  -0.302  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.997  -1.266  -0.955  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.283  -1.579   1.405  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.728  -2.363   1.580  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.314   0.549   0.914  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.567  -0.073   2.376  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.440  -2.122   1.181  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.747  -0.986   0.911  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.777  -0.906   2.390  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.448   2.081   0.606  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.865   0.950   2.060  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.197   3.476   2.489  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.499   2.881   3.533  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.012   1.943   3.351  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    7    3    1                                                  
CONECT    3    2    4   40   41                                             
CONECT    4    3    5                                                       
CONECT    5   36    6    4    9                                             
CONECT    6    5    7   42   43                                             
CONECT    7    2    6    8   44                                             
CONECT    8    7   45                                                       
CONECT    9   10    5                                                       
CONECT   10   11   35    9   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   33   11   49   13                                             
CONECT   13   14   50   30   12                                             
CONECT   14   16   13   15   51                                             
CONECT   15   14   52                                                       
CONECT   16   18   14   17   53                                             
CONECT   17   16   54                                                       
CONECT   18   16   19   28   20                                             
CONECT   19   18   55                                                       
CONECT   20   21   18   22   56                                             
CONECT   21   20   57                                                       
CONECT   22   24   23   20   58                                             
CONECT   23   22   59                                                       
CONECT   24   22   26   25   60                                             
CONECT   25   24   61                                                       
CONECT   26   28   27   24   62                                             
CONECT   27   26   63                                                       
CONECT   28   30   26   18   29                                             
CONECT   29   28   64   65   66                                             
CONECT   30   28   13   67   31                                             
CONECT   31   30   32   68   69                                             
CONECT   32   33   31   70   71                                             
CONECT   33   32   12   35   34                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   10   36   75                                             
CONECT   36    5   35   37   76                                             
CONECT   37   36   77   78   79                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    5.5771    6.2336    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0984    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    4.7684   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    3.9153    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.6056    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7572    2.6617    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    4.0357    1.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    4.0441    2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.8355   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    1.5034   -0.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8712    0.1782   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.3296   -0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -1.7522   -1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0039   -1.9985   -2.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7385   -0.9446   -3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1007   -4.3658   -0.3020 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

C₂₇H₄₂O₁₀

Average Mass

526.6230 Da

Monoisotopic Mass

526.27780 Da

IUPAC Name

(1'S,2R,2'S,4R,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'S,19'R,20'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-4,14',15',16',17',18',19',20'-octol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])[H])C([H])([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C27H42O10/c1-10-9-36-26(8-14(10)28)11(2)17-15(37-26)7-13-16-12(5-6-24(13,17)3)25(4)21(32)19(30)20(31)23(34)27(25,35)22(33)18(16)29/h11-23,28-35H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20-,21+,22+,23-,24-,25-,26+,27-/m0/s1

InChI Key

VMRTWCCKWMUGSN-CESALMAWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Rohdea chinensis	JEOL database	Liu, C.-X., et al, Magn. Reson. Chem. 50, 320 (2012)

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	-0.73	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.86 m³·mol⁻¹	ChemAxon
Polarizability	55.86 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Liu, C.-X., et al. (2012). Liu, C.-X., et al, Magn. Reson. Chem. 50, 320 (2012). Mag. Reson. Chem..

Showing NP-Card for tupisteroide C (NP0041903)

MOL for NP0041903 (tupisteroide C)

3D MOL for NP0041903 (tupisteroide C)

3D SDF for NP0041903 (tupisteroide C)

3D-SDF for NP0041903 (tupisteroide C)

PDB for NP0041903 (tupisteroide C)

3D PDB for NP0041903 (tupisteroide C)

SMILES for NP0041903 (tupisteroide C)

INCHI for NP0041903 (tupisteroide C)

Structure for NP0041903 (tupisteroide C)

3D Structure for NP0041903 (tupisteroide C)