NP-MRD: Showing NP-Card for 3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol (NP0042231)

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Record Information

Version

2.0

Created at

2021-06-20 23:56:38 UTC

Updated at

2021-06-30 00:17:12 UTC

NP-MRD ID

NP0042231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol

Provided By

JEOL Database JEOL Logo

Description

(19R)-18,19-Epoxylupane-3beta,21beta-diol 3-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol is found in Taraxacum officinale. 3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol was first documented in 2013 (Saeki, D., et al.). Based on a literature review very few articles have been published on (19R)-18,19-Epoxylupane-3beta,21beta-diol 3-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101563D          

 88 93  0  0  0  0            999 V2000
    6.1653    6.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.8226   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    3.7864    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.9734   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9211    3.6584    1.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9753    2.4847    1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
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   -2.8749   -0.4776    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.9177    3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.3180    5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.6207    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -3.0777    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.6136    5.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -5.3208    4.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -5.3849    4.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -5.6368    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -5.1116    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -4.9621    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -4.6566    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874   -2.3664    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -0.9752    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -2.1844    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.6793   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -3.2731   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.0053   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.4384   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -2.7479   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.5295   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.5301   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    6.0684   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    5.5668    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    5.3106   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.9893   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.5239   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.7993   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 18 19  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 19 28  1  0
 34 10  1  0
  8  7  1  0
 15 13  1  0
 28 27  1  0
 27 25  1  0
 25 21  1  0
 21 19  1  0
 13 32  1  0
  8 10  1  0
 18 17  1  0
 21 20  1  0
 19 20  1  6
 25 26  1  0
 17 16  1  0
 28 29  1  1
 16 15  1  0
 21 22  1  1
  6  5  1  0
 18 61  1  1
 34 35  1  6
 13 14  1  1
  6  7  1  0
 32 33  1  6
 34 36  1  0
 22 23  1  0
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 22 24  1  0
  8  9  1  1
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 18 32  1  0
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  2  1  1  0
 10 11  1  0
  2  3  2  0
  6 41  1  0
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  5 40  1  6
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 10 48  1  6
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 35 83  1  0
 35 84  1  0
 35 85  1  0
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 36 87  1  0
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  9 45  1  0
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 31 78  1  0
 31 79  1  0
 30 76  1  0
 30 77  1  0
 27 71  1  0
 27 72  1  0
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 24 66  1  0
 24 67  1  0
 24 68  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212101563D          

 88 93  0  0  0  0            999 V2000
    6.1653    6.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.8226   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    3.7864    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.9734   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    3.7965   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9211    3.6584    1.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9753    2.4847    1.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6775    2.5057    0.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2156    3.6513    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.6888   -0.8224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0959    2.5695   -1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7520    1.1889   -1.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2183    0.8020   -0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4639    1.6843    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.0838    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4349    0.6727    2.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9122   -0.7782    2.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5881   -3.5501    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1286   -3.4161    3.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6889   -4.6154    2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8455   -4.4271    3.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -4.3674    0.7361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7638   -2.8517    0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0260   -2.0520    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.5524   -0.9443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8079   -1.1274   -1.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6232   -0.7762   -0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278   -1.6831   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    3.8986   -1.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3916    5.2785   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    3.7936   -2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    5.9979   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    6.8744    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    6.4601   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    2.9072   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    4.5982    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    3.5113    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    2.4790    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.5570    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    4.1252    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    3.3163    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    4.4557    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8037   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.6800   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4157    0.7822    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -1.4561    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2840   -2.1844    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.6793   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4880   -1.0053   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.4384   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -2.7479   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0383    6.0684   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    5.5668    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    5.3106   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.9893   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.5239   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.7993   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
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 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
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 34 10  1  0  0  0  0
  8  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 18 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 17 16  1  0  0  0  0
 28 29  1  1  0  0  0
 16 15  1  0  0  0  0
 21 22  1  1  0  0  0
  6  5  1  0  0  0  0
 18 61  1  1  0  0  0
 34 35  1  6  0  0  0
 13 14  1  1  0  0  0
  6  7  1  0  0  0  0
 32 33  1  6  0  0  0
 34 36  1  0  0  0  0
 22 23  1  0  0  0  0
  5 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8  9  1  1  0  0  0
  5  4  1  0  0  0  0
 18 32  1  0  0  0  0
  4  2  1  0  0  0  0
  8 15  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
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 15 56  1  6  0  0  0
 17 59  1  0  0  0  0
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 35 83  1  0  0  0  0
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 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
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 31 78  1  0  0  0  0
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 30 76  1  0  0  0  0
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 27 71  1  0  0  0  0
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 25 69  1  6  0  0  0
 26 70  1  0  0  0  0
 29 73  1  0  0  0  0
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 22 62  1  6  0  0  0
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 33 80  1  0  0  0  0
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 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]22O[C@]12C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-19(2)31-24(34)18-27(6)16-17-30(9)23(32(27,31)36-31)11-10-22-28(7)14-13-25(35-20(3)33)26(4,5)21(28)12-15-29(22,30)8/h19,21-25,34H,10-18H2,1-9H3/t21-,22+,23-,24-,25-,27-,28-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
ZNASWLDXPDGIID-OZKXJHANSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.989481176911944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,8R,10S,11S,14R,15R,18S,20R)-7-hydroxy-1,2,5,15,19,19-hexamethyl-8-(propan-2-yl)-9-oxahexacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{8,10}.0^{15,20}]docosan-18-yl acetate

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.316833057666665

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.871281996966264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2925012545269556

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
140.88190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,8R,10S,11S,14R,15R,18S,20R)-7-hydroxy-8-isopropyl-1,2,5,15,19,19-hexamethyl-9-oxahexacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{8,10}.0^{15,20}]docosan-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    6.1653    6.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.8226   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    3.7864    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.9734   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    3.7965   -0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9211    3.6584    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    2.4847    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5057    0.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2156    3.6513    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.6888   -0.8224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0959    2.5695   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.1889   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    0.8020   -0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4639    1.6843    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.0838    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4349    0.6727    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.7782    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.1235    1.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6035   -2.5325    1.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5881   -3.5501    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -3.5822    2.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1286   -3.4161    3.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0764   -2.5611    4.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -4.7616    4.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -4.6154    2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8455   -4.4271    3.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -4.3674    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -2.8517    0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0260   -2.0520    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.5524   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -1.1274   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.7762   -0.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278   -1.6831   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    3.8986   -1.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3916    5.2785   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    3.7936   -2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    5.9979   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    6.8744    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    6.4601   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    2.9072   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8266    3.5113    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    2.4790    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7321    1.8037   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    2.6800   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    3.3618   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    1.1483   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.4701   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    2.7488   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.5394    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.4993   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.3903    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    1.3232    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.7822    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -1.4561    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.9052    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.4776    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.9177    3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.3180    5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.6207    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -3.0777    5.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -4.6136    5.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -5.3208    4.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -5.3849    4.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -5.6368    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -5.1116    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -4.9621    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -4.6566    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874   -2.3664    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -0.9752    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -2.1844    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.6793   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -3.2731   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.0053   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.4384   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -2.7479   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.5295   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0383    6.0684   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    5.5668    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    5.3106   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.9893   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.5239   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.7993   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 18 19  1  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.165   6.128  -0.294  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.461   4.823  -0.086  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.015   3.786   0.251  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.131   4.973  -0.326  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.308   3.797  -0.172  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.921   3.658   1.300  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.975   2.485   1.548  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.678   2.506   0.681  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.216   3.651   1.215  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.113   2.689  -0.822  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.096   2.570  -1.771  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.752   1.189  -1.658  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.218   0.802  -0.226  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.464   1.684   0.088  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.040   1.084   0.792  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.435   0.673   2.225  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.912  -0.778   2.334  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.036  -1.123   1.354  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.603  -2.533   1.443  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.588  -3.550   1.565  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.629  -3.582   2.551  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.129  -3.416   3.962  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.076  -2.561   4.804  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.877  -4.762   4.648  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.689  -4.615   2.220  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.846  -4.427   3.023  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.030  -4.367   0.736  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.764  -2.852   0.507  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.026  -2.052   0.899  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.365  -2.552  -0.944  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.808  -1.127  -1.108  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.623  -0.776  -0.140  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.428  -1.683  -0.587  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.074   3.899  -1.123  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.392   5.279  -1.024  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.614   3.794  -2.577  0.00  0.00           C+0
HETATM   37  H   UNK     0       7.235   5.998  -0.105  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.776   6.874   0.403  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.033   6.460  -1.327  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.884   2.907  -0.466  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.499   4.598   1.671  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.827   3.511   1.902  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.723   2.479   2.614  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.531   1.557   1.355  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.814   4.125   0.435  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.899   3.316   1.998  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.362   4.456   1.677  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.732   1.804  -1.048  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.220   2.680  -2.813  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.829   3.362  -1.598  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.596   1.148  -2.357  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.016   0.470  -2.029  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.266   2.749  -0.017  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.853   1.539   1.097  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.283   1.499  -0.611  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.764   0.390   0.516  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.222   1.323   2.618  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.416   0.782   2.905  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.060  -1.456   2.211  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.264  -0.905   3.360  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.875  -0.478   1.633  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.155  -2.918   3.940  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.619  -2.318   5.769  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.320  -1.621   4.299  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.019  -3.078   5.009  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.412  -4.614   5.629  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.806  -5.321   4.803  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.206  -5.385   4.047  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.323  -5.637   2.367  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.486  -5.112   2.765  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.346  -4.962   0.117  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.055  -4.657   0.479  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.887  -2.366   0.299  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.902  -0.975   0.752  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.284  -2.184   1.954  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.231  -2.679  -1.607  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.617  -3.273  -1.293  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.488  -1.005  -2.150  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.643  -0.438  -0.971  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.656  -2.748  -0.505  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.174  -1.530  -1.640  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.480  -1.530  -0.002  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.038   6.068  -1.426  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.162   5.567   0.002  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.463   5.311  -1.603  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.834   3.989  -3.319  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.410   4.524  -2.763  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.030   2.799  -2.775  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   34    4   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   45   46   47                                             
CONECT   10   34    8   11   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   15   32   14                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16    8   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   18   16   59   60                                             
CONECT   18   19   17   61   32                                             
CONECT   19   18   28   21   20                                             
CONECT   20   21   19                                                       
CONECT   21   25   19   20   22                                             
CONECT   22   21   23   24   62                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   66   67   68                                             
CONECT   25   27   21   26   69                                             
CONECT   26   25   70                                                       
CONECT   27   28   25   71   72                                             
CONECT   28   30   19   27   29                                             
CONECT   29   28   73   74   75                                             
CONECT   30   31   28   76   77                                             
CONECT   31   32   30   78   79                                             
CONECT   32   31   13   33   18                                             
CONECT   33   32   80   81   82                                             
CONECT   34   10   35   36    5                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
    6.1653    6.1283   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.8226   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    3.7864    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1129    2.6888   -0.8224 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6143    3.7936   -2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 78  1  0
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 29 75  1  0
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 14 55  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
(19R)-18,19-Epoxylupane-3b,21b-diol 3-acetate	Generator
(19R)-18,19-Epoxylupane-3b,21b-diol 3-acetic acid	Generator
(19R)-18,19-Epoxylupane-3beta,21beta-diol 3-acetic acid	Generator
(19R)-18,19-Epoxylupane-3β,21β-diol 3-acetate	Generator
(19R)-18,19-Epoxylupane-3β,21β-diol 3-acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(1R,2R,5S,7S,8R,10S,11S,14R,15R,18S,20R)-7-hydroxy-1,2,5,15,19,19-hexamethyl-8-(propan-2-yl)-9-oxahexacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{8,10}.0^{15,20}]docosan-18-yl acetate

Traditional Name

(1R,2R,5S,7S,8R,10S,11S,14R,15R,18S,20R)-7-hydroxy-8-isopropyl-1,2,5,15,19,19-hexamethyl-9-oxahexacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{8,10}.0^{15,20}]docosan-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]22O[C@]12C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O4/c1-19(2)31-24(34)18-27(6)16-17-30(9)23(32(27,31)36-31)11-10-22-28(7)14-13-25(35-20(3)33)26(4,5)21(28)12-15-29(22,30)8/h19,21-25,34H,10-18H2,1-9H3/t21-,22+,23-,24-,25-,27-,28-,29+,30+,31+,32-/m0/s1

InChI Key

ZNASWLDXPDGIID-OZKXJHANSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Taraxacum officinale	JEOL database	Saeki, D., et al, Tetrahedron, 69, 1583 (2013)

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
Steroid
Naphthopyran
Naphthalene
Oxane
Pyran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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	6.38	ALOGPS
logP	6.32	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.88 m³·mol⁻¹	ChemAxon
Polarizability	59.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

102389894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saeki, D., et al. (2013). Saeki, D., et al, Tetrahedron, 69, 1583 (2013). Tetrahedron.

Showing NP-Card for 3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol (NP0042231)

MOL for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

3D MOL for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

3D SDF for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

3D-SDF for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

PDB for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

3D PDB for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

SMILES for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

INCHI for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

Structure for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)

3D Structure for NP0042231 (3beta-acetoxy-18alpha,19alpha-epoxylupan-21beta-ol)