NP-MRD: Showing NP-Card for 5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol (NP0235092)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 17:31:28 UTC

Updated at

2022-09-06 17:31:28 UTC

NP-MRD ID

NP0235092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol

Description

5,9',13'-Trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-16'-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol is found in Digitalis lanata. Based on a literature review very few articles have been published on 5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-16'-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219312D          

 29 34  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
    7.9299   -1.3321    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.3142   -0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    0.1433    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.7478    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.3986   -0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1938    0.7973    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.0975    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0718   -0.8655   -0.9785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8097   -1.6148   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -0.7242   -0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4921   -0.6945   -0.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9563   -0.3424   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.8170   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -0.6877   -0.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6139   -0.3263   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -0.3445    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6174    0.4256    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.1981    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.0217    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.3158    0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0374    1.7434    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    0.1712    0.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    1.5069    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.4341    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.6446   -0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5265    1.3593   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -1.4513   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -0.0864   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.9041   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -2.1278    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179   -1.7806   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -0.7868    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    0.5109   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    0.0637    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.1697    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -0.5290    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -1.8024    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.3199    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.4978   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.4861    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.2231   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.7533   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.6416   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.0825    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -1.7309   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.8994   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.7341   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -1.8939   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.3103   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.6734   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    0.6072   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9795   -1.1377   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -1.3898    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223    1.2626    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206   -0.3492    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.2681    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -1.0503    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    0.6216    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.0762   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    1.8134    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.3856    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.3892    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222    1.9266    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.2172    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.4849    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.9805    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    0.7186   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.1872   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.9090   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.9558   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -0.9695   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  8 27  1  0
  5 28  1  6
 28 29  1  0
 29  2  1  0
 27  5  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  1
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  1
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  1
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
M  END


  Mrv1652309062219312D          

 29 34  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CC3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)O2)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h16-23,27H,4-15H2,1-3H3

> <INCHI_KEY>
OEWYCDKCYLIWJV-UHFFFAOYSA-N

> <FORMULA>
C26H42O3

> <MOLECULAR_WEIGHT>
402.619

> <EXACT_MASS>
402.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61100260935738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol

> <JCHEM_LOGP>
4.853561376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560711966679388

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
114.9995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27   28                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   10   26                                             
CONECT   26   25                                                            
CONECT   27    8    5                                                       
CONECT   28    5   29                                                       
CONECT   29   28    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₃

Average Mass

402.6190 Da

Monoisotopic Mass

402.31340 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2(CC3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)O2)OC1

InChI Identifier

InChI=1S/C26H42O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h16-23,27H,4-15H2,1-3H3

InChI Key

OEWYCDKCYLIWJV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Digitalis lanata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
3-hydroxysteroid
Hydroxysteroid
Steroid
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78146473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol (NP0235092)

MOL for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

3D MOL for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

3D SDF for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

3D-SDF for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

PDB for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

3D PDB for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

SMILES for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

INCHI for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

Structure for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)

3D Structure for NP0235092 (5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol)