NP-MRD: Showing NP-Card for (23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl (NP0028255)

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Record Information

Version

2.0

Created at

2021-06-19 20:11:57 UTC

Updated at

2021-06-29 23:54:55 UTC

NP-MRD ID

NP0028255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl

Provided By

JEOL Database JEOL Logo

Description

(23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl is found in Dioscorea polygonoides. (23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl was first documented in 2005 (Osorio, J. N., et al.). Based on a literature review very few articles have been published on CHEMBL469418.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122113D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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


  Mrv1652306192122113D          

 75 80  0  0  0  0            999 V2000
   -4.6564    0.3638   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.1696   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1697   -1.6695   -2.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -2.3993   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -3.8041   -1.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3812   -4.1105   -3.4744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3565   -5.6126   -3.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.3845   -4.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3156   -1.8937   -3.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2385   -1.2873   -4.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -2.0806   -2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -1.4713   -0.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1519   -1.2652   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1108    0.1621    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6147    0.1146    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.8517    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2277    0.1003    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4546    0.8847    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.2066    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    2.8946    1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6506    4.1327    2.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763    4.8323    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    5.0817    1.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3439    4.3762    1.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4953    3.0885    0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9296    3.4821   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    2.3290    0.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0256    3.0963   -0.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3420    2.3110   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1002    0.9143   -0.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5323    1.0869   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.0739   -0.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0560    0.0979    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1459   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.2368   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    1.4340   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.4014   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -4.2559   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.2201   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -3.7235   -3.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -6.0466   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238   -6.1222   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -5.8259   -4.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.5154   -5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -3.8205   -4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -1.4429   -4.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.6199   -4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -2.1098   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.9984    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.3923   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.0146    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    0.8439   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.1797    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.8339    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    0.3105    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.2146    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.1748    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.8367    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    4.2298    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    5.9381    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    5.5082    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.0951    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    4.1234    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    4.2440   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    2.6205   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    3.9070   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.2730    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    4.0267    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3972   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.2477    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    2.8796   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.5600   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    1.7338   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.1355   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.9055    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 30 29  1  0  0  0  0
 32 12  1  0  0  0  0
 29 28  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  0  0  0  0
 21 20  1  0  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
  2 32  1  0  0  0  0
 25 27  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  1  0  0  0
 19 18  2  0  0  0  0
  3  9  1  0  0  0  0
 18 17  1  0  0  0  0
  9  8  1  0  0  0  0
 30 14  1  0  0  0  0
  4  5  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  1  6  0  0  0
 17 16  1  0  0  0  0
 27 67  1  1  0  0  0
 27 16  1  0  0  0  0
 16 52  1  6  0  0  0
 20 19  1  0  0  0  0
  9 10  1  0  0  0  0
 25 24  1  0  0  0  0
 14 15  1  1  0  0  0
 25 19  1  0  0  0  0
 32 33  1  1  0  0  0
 27 28  1  0  0  0  0
 25 26  1  6  0  0  0
  3 11  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 21 58  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 18 55  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 48  1  1  0  0  0
  2 37  1  6  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 46  1  6  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 10 47  1  0  0  0  0
 15 51  1  0  0  0  0
 33 75  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])[C@]3([H])O[C@@]5(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]5([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]43O[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O6/c1-15-11-21(29)27(32-14-15)16(2)26(31)22(33-27)13-25(30)20-6-5-17-12-18(28)7-9-23(17,3)19(20)8-10-24(25,26)4/h5,15-16,18-22,28-31H,6-14H2,1-4H3/t15-,16+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+/m1/s1

> <INCHI_KEY>
ACGOWVMZBJLEQS-ICCXABGJSA-N

> <FORMULA>
C27H42O6

> <MOLECULAR_WEIGHT>
462.627

> <EXACT_MASS>
462.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63927857404447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3,8',16'-tetrol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.2626038479999986

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.387635732460645

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.804507867283622

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3963333997857656

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
123.86079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3,8',16'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.6564    0.3638   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.1696   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1697   -1.6695   -2.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -2.3993   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -3.8041   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -4.1105   -3.4744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3565   -5.6126   -3.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.3845   -4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.8937   -3.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2385   -1.2873   -4.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -2.0806   -2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -1.4713   -0.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1519   -1.2652   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.1621    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6147    0.1146    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.8517    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2277    0.1003    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.8847    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.2066    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    2.8946    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    4.1327    2.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763    4.8323    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    5.0817    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    4.3762    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    3.0885    0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9296    3.4821   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    2.3290    0.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0256    3.0963   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.3110   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.9143   -0.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5323    1.0869   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.0739   -0.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0560    0.0979    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1459   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.2368   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    1.4340   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.4014   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -4.2559   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.2201   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -3.7235   -3.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -6.0466   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238   -6.1222   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -5.8259   -4.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.5154   -5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -3.8205   -4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -1.4429   -4.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.6199   -4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -2.1098   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.9984    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.3923   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.0146    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    0.8439   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.1797    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.8339    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    0.3105    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.2146    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.1748    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.8367    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    4.2298    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    5.9381    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    5.5082    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.0951    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    4.1234    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    4.2440   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    2.6205   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    3.9070   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.2730    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    4.0267    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3972   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.2477    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    2.8796   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.5600   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    1.7338   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.1355   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.9055    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 30 29  1  0
 32 12  1  0
 29 28  1  0
 23 21  1  0
 23 24  1  0
 21 20  1  0
 12 11  1  0
  3  2  1  0
  2 32  1  0
 25 27  1  0
  2  1  1  0
 21 22  1  0
  3  4  1  1
 19 18  2  0
  3  9  1  0
 18 17  1  0
  9  8  1  0
 30 14  1  0
  4  5  1  0
 14 13  1  0
  5  6  1  0
  6  8  1  0
 13 12  1  0
  6  7  1  0
 32 30  1  0
 30 31  1  6
 17 16  1  0
 27 67  1  1
 27 16  1  0
 16 52  1  6
 20 19  1  0
  9 10  1  0
 25 24  1  0
 14 15  1  1
 25 19  1  0
 32 33  1  1
 27 28  1  0
 25 26  1  6
  3 11  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 21 58  1  1
 20 56  1  0
 20 57  1  0
 24 62  1  0
 24 63  1  0
 18 55  1  0
 17 53  1  0
 17 54  1  0
 29 70  1  0
 29 71  1  0
 28 68  1  0
 28 69  1  0
 13 49  1  0
 13 50  1  0
 12 48  1  1
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 46  1  6
  8 44  1  0
  8 45  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 10 47  1  0
 15 51  1  0
 33 75  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.656   0.364  -1.900  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.237  -0.170  -2.078  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.170  -1.670  -2.464  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.171  -2.399  -1.749  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.140  -3.804  -1.996  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.381  -4.111  -3.474  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.356  -5.613  -3.736  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.343  -3.385  -4.330  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.316  -1.894  -3.992  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.239  -1.287  -4.715  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.844  -2.081  -2.058  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.641  -1.471  -0.782  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.152  -1.265  -0.464  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.111   0.162   0.081  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.615   0.115   1.433  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.265   0.852   0.159  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.228   0.100   1.097  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.455   0.885   1.446  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.601   2.207   1.246  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.893   2.895   1.630  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.651   4.133   2.495  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.876   4.832   2.701  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.662   5.082   1.827  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.344   4.376   1.509  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.495   3.088   0.644  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.930   3.482  -0.789  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.105   2.329   0.638  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.026   3.096  -0.107  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.342   2.311  -0.257  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.100   0.914  -0.862  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.532   1.087  -2.301  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.322  -0.074  -0.840  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.056   0.098   0.380  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.196  -0.146  -1.096  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.235   0.237  -2.821  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.636   1.434  -1.669  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.802   0.401  -2.900  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.931  -4.256  -1.388  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.188  -4.220  -1.644  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.372  -3.724  -3.749  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.385  -6.047  -3.476  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.124  -6.122  -3.144  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.551  -5.826  -4.792  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.561  -3.515  -5.398  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.347  -3.821  -4.178  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.251  -1.443  -4.343  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.421  -1.620  -4.296  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.097  -2.110  -0.014  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.176  -1.998   0.281  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.470  -1.392  -1.357  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.586  -0.015   1.412  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.726   0.844  -0.834  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.739  -0.180   2.037  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.537  -0.834   0.612  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.261   0.311   1.897  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.564   2.215   2.170  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.446   3.175   0.725  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.266   3.837   3.479  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.477   4.230   3.172  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.474   5.938   2.486  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.101   5.508   0.917  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.684   5.095   1.009  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.860   4.123   2.462  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.271   4.244  -1.217  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.932   2.620  -1.464  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.938   3.907  -0.817  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.773   2.273   1.688  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.249   4.027   0.428  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.304   3.397  -1.105  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.811   2.248   0.731  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.037   2.880  -0.887  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.452   1.560  -2.326  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.184   1.734  -2.900  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.430   0.136  -2.831  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.595   0.906   0.303  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3   32    1   37                                             
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   38   39                                             
CONECT    6    5    8    7   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    9    6   44   45                                             
CONECT    9    3    8   10   46                                             
CONECT   10    9   47                                                       
CONECT   11   12    3                                                       
CONECT   12   32   11   13   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   16   30   13   15                                             
CONECT   15   14   51                                                       
CONECT   16   14   17   27   52                                             
CONECT   17   18   16   53   54                                             
CONECT   18   19   17   55                                                  
CONECT   19   18   20   25                                                  
CONECT   20   21   19   56   57                                             
CONECT   21   23   20   22   58                                             
CONECT   22   21   59                                                       
CONECT   23   21   24   60   61                                             
CONECT   24   23   25   62   63                                             
CONECT   25   27   24   19   26                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   67   16   28                                             
CONECT   28   29   27   68   69                                             
CONECT   29   30   28   70   71                                             
CONECT   30   29   14   32   31                                             
CONECT   31   30   72   73   74                                             
CONECT   32   12    2   30   33                                             
CONECT   33   32   75                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -4.6564    0.3638   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.1696   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1697   -1.6695   -2.4641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -2.3993   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -3.8041   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -4.1105   -3.4744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3565   -5.6126   -3.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.3845   -4.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.8937   -3.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2385   -1.2873   -4.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -2.0806   -2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -1.4713   -0.7819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1519   -1.2652   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.1621    0.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6147    0.1146    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.8517    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2277    0.1003    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.8847    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.2066    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    2.8946    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    4.1327    2.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763    4.8323    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    5.0817    1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    4.3762    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    3.0885    0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9296    3.4821   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    2.3290    0.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0256    3.0963   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.3110   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.9143   -0.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5323    1.0869   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.0739   -0.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0560    0.0979    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1459   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.2368   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    1.4340   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.4014   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -4.2559   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -4.2201   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -3.7235   -3.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -6.0466   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238   -6.1222   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4702   -1.3923   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.0146    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    0.8439   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.1797    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.8339    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    0.3105    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    2.2146    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.1748    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    3.8367    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    4.2298    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    5.9381    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    5.5082    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.0951    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    4.1234    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    4.2440   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    2.6205   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    3.9070   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.2730    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    4.0267    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3972   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.2477    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    2.8796   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    1.5600   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    1.7338   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.1355   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.9055    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₆

Average Mass

462.6270 Da

Monoisotopic Mass

462.29814 Da

IUPAC Name

(1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3,8',16'-tetrol

Traditional Name

(1'R,2S,2'R,3S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-2',3,8',16'-tetrol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])[C@]3([H])O[C@@]5(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]5([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]43O[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C27H42O6/c1-15-11-21(29)27(32-14-15)16(2)26(31)22(33-27)13-25(30)20-6-5-17-12-18(28)7-9-23(17,3)19(20)8-10-24(25,26)4/h5,15-16,18-22,28-31H,6-14H2,1-4H3/t15-,16+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+/m1/s1

InChI Key

ACGOWVMZBJLEQS-ICCXABGJSA-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
Dioscorea polygonoides	JEOL database	Osorio, J. N., et al, J. Nat. Prod. 68, 1116 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

17-hydroxysteroids

Alternative Parents

Substituents

3-hydroxy-delta-5-steroid
3-hydroxysteroid
14-hydroxysteroid
17-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Ketal
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.37	ALOGPS
logP	2.26	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	123.86 m³·mol⁻¹	ChemAxon
Polarizability	52.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9628867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11454017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Osorio, J. N., et al. (2005). Osorio, J. N., et al, J. Nat. Prod. 68, 1116 (2005). J. Nat. Prod..

Showing NP-Card for (23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl (NP0028255)

MOL for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

3D MOL for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

3D SDF for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

3D-SDF for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

PDB for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

3D PDB for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

SMILES for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

INCHI for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

Structure for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )

3D Structure for NP0028255 ((23S,25R)-14alpha,17alpha.-23-trihydroxyspirost-5-en-3beta-yl )