NP-MRD: Showing NP-Card for (20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene (NP0034215)

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Record Information

Version

2.0

Created at

2021-06-20 18:00:31 UTC

Updated at

2021-06-30 00:04:27 UTC

NP-MRD ID

NP0034215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene

Provided By

JEOL Database JEOL Logo

Description

(20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene is found in Culcita novaeguineae. (20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene was first documented in 2009 (Tang,, H. -F., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,8S,10S,11S,14R,15R)-5-hydroxy-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120003D          

 96100  0  0  0  0            999 V2000
    5.5078   -3.2283   -7.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -3.8318   -5.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4177   -2.8381   -4.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -4.3492   -5.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6392   -5.0569   -3.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -3.2560   -4.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9940   -3.8517   -4.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8807   -2.7878   -4.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4453   -3.3760   -4.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.3488   -2.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -1.6793   -2.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7136   -0.7482   -0.9252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2210   -0.9788   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5790    0.1396   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1439    0.2470    1.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9866    1.2393    2.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5734    1.1573    3.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.2615    4.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4425    2.3368    3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.4377    3.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4776    3.4538    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    3.3081    5.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4582    4.4532    5.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.1628    5.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9047    2.9082    7.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    2.0332    5.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6033    1.9850    6.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.8476    2.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3431    1.7226    3.0605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8022    1.2746    3.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5856    2.1876    3.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    1.2103    1.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4901    0.3766    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9977    0.8295    0.6654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9423    2.2284   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.1047   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7166   -1.9055   -1.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3606   -0.1107   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -3.9277   -7.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8207   -2.4334   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9325    0.2931   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.9850   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.8826   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.0930   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9119    0.5369    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.2584    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    3.1798    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    4.3741    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    4.2980    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.5224    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.5248    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.4316    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    4.3524    6.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8907    0.2875    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.1718    4.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    2.2227    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    0.7821    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.6703    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.4184   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.1852   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.6223   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    2.9784    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   -1.2485   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9761   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6182    0.3598   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 34 35  1  6  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    5.5078   -3.2283   -7.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -3.8318   -5.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9940   -3.8517   -4.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4425    2.3368    3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120003D          

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 31 83  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
  8 54  1  6  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  4 48  1  6  0  0  0
  2 44  1  6  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  5 49  1  0  0  0  0
 23 74  1  0  0  0  0
 22 73  1  6  0  0  0
 18 68  1  1  0  0  0
 25 76  1  0  0  0  0
 24 75  1  1  0  0  0
 20 69  1  1  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 27 78  1  0  0  0  0
 26 77  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0034215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O7/c1-17(2)26(35)10-7-18(3)22-8-9-23-21-16-27(40-31-30(38)29(37)28(36)19(4)39-31)25-15-20(34)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-38H,7-11,13-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29+,30-,31+,32-,33-/m1/s1

> <INCHI_KEY>
YSTJVDRKMRHQGJ-RBOAUTROSA-N

> <FORMULA>
C33H56O7

> <MOLECULAR_WEIGHT>
564.804

> <EXACT_MASS>
564.402604143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77460416893486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,8S,10S,11S,14R,15R)-5-hydroxy-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7714337576666663

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268354167233394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22395088837642

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1453552985534738

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
154.67110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,8S,10S,11S,14R,15R)-5-hydroxy-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    5.5078   -3.2283   -7.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -3.8318   -5.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4177   -2.8381   -4.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -4.3492   -5.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6392   -5.0569   -3.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -3.2560   -4.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -3.8517   -4.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -2.7878   -4.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4453   -3.3760   -4.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.3488   -2.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -1.6793   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2210   -0.9788   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5734    1.1573    3.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.2615    4.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4425    2.3368    3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.4377    3.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4776    3.4538    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    3.3081    5.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4582    4.4532    5.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.1628    5.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9047    2.9082    7.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    2.0332    5.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3431    1.7226    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    1.2746    3.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1463   -4.4347   -3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5734   -1.0818   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1416    4.2980    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.5224    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.5248    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.4316    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    4.3524    6.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.1076    6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    2.6475    7.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.0689    5.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9800    1.6718    4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7181   -0.4040   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.6663   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 14  1  0
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 34 28  1  0
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  7  6  1  0
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 38 37  1  0
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 39 13  1  0
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 12 11  1  0
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 24 25  1  0
 26 27  1  0
 32 84  1  0
 32 85  1  0
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 37 91  1  0
 13 63  1  1
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 12 62  1  0
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 35 88  1  0
 35 89  1  0
 35 90  1  0
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  8 54  1  6
  7 52  1  0
  7 53  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
  6 50  1  0
  6 51  1  0
  4 48  1  6
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  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  5 49  1  0
 23 74  1  0
 22 73  1  6
 18 68  1  1
 25 76  1  0
 24 75  1  1
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 21 71  1  0
 21 72  1  0
 27 78  1  0
 26 77  1  6
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.508  -3.228  -7.077  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.695  -3.832  -5.685  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.418  -2.838  -4.770  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.365  -4.349  -5.090  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.639  -5.057  -3.879  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.329  -3.256  -4.782  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.994  -3.852  -4.302  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881  -2.788  -4.078  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.445  -3.376  -4.578  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.794  -2.349  -2.587  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.099  -1.679  -2.081  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.714  -0.748  -0.925  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.221  -0.979  -0.734  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.579   0.140  -0.043  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.144   0.247   1.424  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.987   1.239   2.227  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.573   1.157   3.599  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.247   2.261   4.006  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.442   2.337   3.235  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.276   3.438   3.622  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.478   3.454   2.683  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.712   3.308   5.091  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.458   4.453   5.508  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.480   3.163   5.987  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.905   2.908   7.336  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.584   2.033   5.490  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.603   1.985   6.298  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.475   0.848   2.137  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.343   1.723   3.061  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.802   1.275   3.048  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.586   2.188   3.808  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.368   1.210   1.636  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.490   0.377   0.703  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.998   0.830   0.665  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.942   2.228  -0.004  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.092  -0.105  -0.173  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.562  -1.059  -1.009  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.717  -1.906  -1.937  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.302  -1.329  -2.146  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.361  -0.111  -3.099  0.00  0.00           C+0
HETATM   41  H   UNK     0       4.986  -3.928  -7.739  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.937  -2.295  -7.045  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.479  -3.004  -7.531  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.362  -4.699  -5.789  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.571  -3.257  -3.771  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.860  -1.901  -4.669  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.404  -2.591  -5.179  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.924  -5.072  -5.788  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.255  -5.779  -4.093  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.143  -2.652  -5.677  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.726  -2.595  -4.009  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.672  -4.571  -5.065  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.146  -4.435  -3.386  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.102  -1.913  -4.702  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.337  -3.789  -5.587  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.800  -4.177  -3.921  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.220  -2.611  -4.651  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.650  -3.263  -1.991  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.821  -2.433  -1.750  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.573  -1.082  -2.867  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.933   0.293  -1.187  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.280  -0.985  -0.019  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.128  -1.883  -0.107  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.346   1.093  -0.533  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.195  -0.737   1.911  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.912   0.537   1.478  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.845   2.258   1.847  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.344   3.180   3.888  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.723   4.374   3.471  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.142   4.298   2.891  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.144   3.522   1.641  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.052   2.525   2.767  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.359   2.432   5.221  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.559   4.352   6.477  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.923   4.108   6.027  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.091   2.648   7.814  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.090   1.069   5.625  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.169   1.313   5.867  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.558  -0.176   2.538  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.980   1.672   4.095  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.267   2.782   2.785  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.891   0.288   3.518  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.252   2.172   4.722  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.505   2.223   1.237  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.378   0.782   1.669  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.548  -0.670   1.031  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.930   0.418  -0.302  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.346   2.185  -1.023  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.925   2.622  -0.083  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.523   2.978   0.540  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.628  -1.248  -1.099  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.247  -1.976  -2.891  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.670  -2.921  -1.524  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.718  -0.404  -4.091  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.043   0.666  -2.742  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.618   0.360  -3.234  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    6    2    5   48                                             
CONECT    5    4   49                                                       
CONECT    6    7    4   50   51                                             
CONECT    7    8    6   52   53                                             
CONECT    8   10    7    9   54                                             
CONECT    9    8   55   56   57                                             
CONECT   10    8   11   39   58                                             
CONECT   11   12   10   59   60                                             
CONECT   12   13   11   61   62                                             
CONECT   13   14   39   12   63                                             
CONECT   14   15   36   13   64                                             
CONECT   15   14   16   65   66                                             
CONECT   16   17   28   15   67                                             
CONECT   17   16   18                                                       
CONECT   18   19   26   17   68                                             
CONECT   19   20   18                                                       
CONECT   20   22   19   21   69                                             
CONECT   21   20   70   71   72                                             
CONECT   22   20   24   23   73                                             
CONECT   23   22   74                                                       
CONECT   24   26   22   25   75                                             
CONECT   25   24   76                                                       
CONECT   26   18   24   27   77                                             
CONECT   27   26   78                                                       
CONECT   28   29   34   16   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   32   29   31   82                                             
CONECT   31   30   83                                                       
CONECT   32   30   33   84   85                                             
CONECT   33   34   32   86   87                                             
CONECT   34   35   33   28   36                                             
CONECT   35   34   88   89   90                                             
CONECT   36   14   37   34                                                  
CONECT   37   36   38   91                                                  
CONECT   38   39   37   92   93                                             
CONECT   39   40   38   13   10                                             
CONECT   40   39   94   95   96                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    5.5078   -3.2283   -7.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -3.8318   -5.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4177   -2.8381   -4.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -4.3492   -5.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6392   -5.0569   -3.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -3.2560   -4.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -3.8517   -4.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -2.7878   -4.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4453   -3.3760   -4.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.3488   -2.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987   -1.6793   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.7482   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.9788   -0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5790    0.1396   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1439    0.2470    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.2393    2.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5734    1.1573    3.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.2615    4.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4425    2.3368    3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    3.4377    3.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4776    3.4538    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    3.3081    5.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4582    4.4532    5.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.1628    5.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9047    2.9082    7.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    2.0332    5.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6033    1.9850    6.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.8476    2.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3431    1.7226    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    1.2746    3.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5856    2.1876    3.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    1.2103    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.3766    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.8295    0.6654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9423    2.2284   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.1047   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -1.0588   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.9055   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.3295   -2.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3606   -0.1107   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -3.9277   -7.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -2.2953   -7.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793   -3.0042   -7.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -4.6987   -5.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -3.2566   -3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -1.9014   -4.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -2.5912   -5.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -5.0716   -5.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -5.7786   -4.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.6523   -5.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -2.5955   -4.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -4.5714   -5.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -4.4347   -3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.9129   -4.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -3.7891   -5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -4.1770   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -2.6110   -4.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -3.2631   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -2.4334   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -1.0818   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.2931   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.9850   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.8826   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.0930   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.7374    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.5369    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.2584    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    3.1798    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    4.3741    3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    4.2980    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    3.5224    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.5248    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.4316    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    4.3524    6.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    4.1076    6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    2.6475    7.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.0689    5.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.3129    5.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -0.1760    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    1.6718    4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    2.7817    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.2875    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.1718    4.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    2.2227    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    0.7821    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.6703    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.4184   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.1852   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    2.6223   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    2.9784    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   -1.2485   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9761   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.9205   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.4040   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.6663   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.3598   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₇

Average Mass

564.8040 Da

Monoisotopic Mass

564.40260 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,8S,10S,11S,14R,15R)-5-hydroxy-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H56O7/c1-17(2)26(35)10-7-18(3)22-8-9-23-21-16-27(40-31-30(38)29(37)28(36)19(4)39-31)25-15-20(34)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-38H,7-11,13-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,25-,26+,27+,28-,29+,30-,31+,32-,33-/m1/s1

InChI Key

YSTJVDRKMRHQGJ-RBOAUTROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Culcita novaeguineae	JEOL database	Tang,, H. -F., et al, J. Nat. Prod. 72, 284 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.77	ALOGPS
logP	3.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.67 m³·mol⁻¹	ChemAxon
Polarizability	66.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

25242602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang,, H. -F., et al. (2009). Tang,, H. -F., et al, J. Nat. Prod. 72, 284 (2009). J. Nat. Prod..

Showing NP-Card for (20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene (NP0034215)

MOL for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

3D MOL for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

3D SDF for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

3D-SDF for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

PDB for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

3D PDB for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

SMILES for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

INCHI for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

Structure for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)

3D Structure for NP0034215 ((20R,24S)-6alpha-O-(beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-ene)