NP-MRD: Showing NP-Card for methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate (NP0175558)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 13:03:26 UTC

Updated at

2022-09-03 13:03:26 UTC

NP-MRD ID

NP0175558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate

Description

Methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]Octadecane]-6'-yl]propanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate is found in Larix kaempferi. Methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]Octadecane]-6'-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513382D          

 37 42  0  0  0  0            999 V2000
   -0.1665    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -1.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
   -6.9180    2.2252   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    1.8237   -2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    2.5012   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    3.5880   -1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    1.8600   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.6224   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.5499   -0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3358    1.3061    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    0.0346   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0144    0.2010   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -1.0264   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.7012   -0.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223   -2.9621   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.8344   -0.3273 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9120   -1.4213   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6291   -0.9741   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -0.9867    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.0733    1.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3555    1.4549    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    1.8233    1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8683    3.2779    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    0.9788    2.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.0163    3.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    0.1068    2.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.2894    2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.4684    1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2196   -1.6972    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -1.9852    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2398   -3.4960    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.3234    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6119   -1.4889    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -1.4188    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.0529    0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8610    0.7120    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.1741    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502    2.0442    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.7990    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699    1.3921   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031    3.1161   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    2.3195   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    1.6293   -3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    2.6809   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.0673   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.0071   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    2.2616   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.5161    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    0.6773   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.9465   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.7705   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7630   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.7175   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -3.7559   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -3.2947   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.1029   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -2.5475   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.5365   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -1.8440   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -0.1927   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -1.8456    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.6014    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.1074    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    1.5425    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    1.5742    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    3.5047    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.9092    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    3.4300    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.4339    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -1.5462    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -2.5251    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -4.0315    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8080    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -3.8892   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -1.9823   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -0.7941    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.4953    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -1.7396    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -2.2041    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -0.2254   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.6378    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -0.8490    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333    0.4908    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    2.3585    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    2.8483    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    2.0784    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    1.0531    3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 26 25  1  0
 18 25  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
  9  7  1  0
 30  9  1  0
 24 18  1  0
 33  7  1  0
 28 12  1  0
 15 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  6
 26 67  1  6
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  6
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  6
 21 64  1  0
 21 65  1  0
 21 66  1  0
 17 59  1  0
 17 60  1  0
 15 55  1  6
 16 56  1  0
 16 57  1  0
 16 58  1  0
M  END


  Mrv1533004241513382D          

 37 42  0  0  0  0            999 V2000
   -0.1665    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -1.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC12CC11CCC3(C)C4C(CC3(C)C1CCC2C(C)(C)O)OC1(CC(C)C(=O)O1)CC4C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3

> <INCHI_KEY>
YBQWVVDWBNHYPN-UHFFFAOYSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.691141258886205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecane]-6'-yl]propanoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.644121527666664

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.743122461063447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7240582659199063

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
139.42849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecane]-6'-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.311   4.150   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.395   3.056   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.991   1.571   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.498   1.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.075   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.671  -1.009   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.182  -1.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.211   0.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.304  -0.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.697   0.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.183   0.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.276  -0.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.822   1.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.814  -0.101   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.778   1.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.220   2.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.300   0.865   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.858  -0.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.942   0.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.317  -0.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.686   0.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.082  -1.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.176  -2.777   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.562  -1.940   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.893  -1.771   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.371  -1.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.178  -2.510   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.884  -1.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.649  -3.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.398  -2.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.005  -3.570   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.519  -3.975   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.574  -2.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.060  -3.295   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.546  -3.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.465  -1.809   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.656  -4.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   33                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   28                                             
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25   18   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   12   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    9   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0,.0,.0,]octadecane]-6'-yl]propanoic acid	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecane]-6'-yl]propanoate

Traditional Name

methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecane]-6'-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC12CC11CCC3(C)C4C(CC3(C)C1CCC2C(C)(C)O)OC1(CC(C)C(=O)O1)CC4C

InChI Identifier

InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3

InChI Key

YBQWVVDWBNHYPN-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
Larix kaempferi	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
Prostaglandin skeleton
Eicosanoid
Carbocyclic fatty acid
Ketal
Fatty acid ester
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Oxane
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	4.16	ALOGPS
logP	4.64	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.43 m³·mol⁻¹	ChemAxon
Polarizability	59.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

3795022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate (NP0175558)

MOL for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

3D MOL for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

3D SDF for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

3D-SDF for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

PDB for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

3D PDB for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

SMILES for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

INCHI for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

Structure for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)

3D Structure for NP0175558 (methyl 3-[5'-(2-hydroxypropan-2-yl)-1',4,11',13'-tetramethyl-5-oxo-16'-oxaspiro[oxolane-2,15'-pentacyclo[9.7.0.0²,⁸.0⁶,⁸.0¹²,¹⁷]octadecan]-6'-yl]propanoate)