NP-MRD: Showing NP-Card for 30-nor-hopan-3beta-ol-22-one (NP0040889)

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Record Information

Version

2.0

Created at

2021-06-20 22:56:00 UTC

Updated at

2021-06-30 00:15:05 UTC

NP-MRD ID

NP0040889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

30-nor-hopan-3beta-ol-22-one

Provided By

JEOL Database JEOL Logo

Description

30-nor-hopan-3beta-ol-22-one is found in Euphorbia sapinii. 30-nor-hopan-3beta-ol-22-one was first documented in 2011 (cstemTsopmo, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100563D          

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M  END

     RDKit          3D

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   -0.8938    1.6586   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1182    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    2.2726    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.6400    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6
 18 17  1  0
 12 13  1  6
 27 28  1  0
 14 51  1  1
 28 29  1  0
 22 23  1  0
 29 30  1  0
 30 31  1  1
 14 12  1  0
 17 30  1  0
 24 27  1  0
 18 20  1  0
 18 27  1  0
 14  7  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  7  9  1  0
 17 16  1  0
 30 12  1  0
 14 15  1  0
 15 16  1  0
  9  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 21 22  1  0
  4  2  1  0
 18 19  1  1
  9 43  1  1
 21 20  1  0
  2  3  2  0
 24 25  1  0
  2  1  1  0
 22 24  1  0
  7  8  1  6
 21 62  1  0
 21 63  1  0
 22 64  1  6
 20 60  1  0
 20 61  1  0
 27 72  1  6
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 29 75  1  0
 29 76  1  0
 17 56  1  6
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 16 55  1  0
 19 57  1  0
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 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 23 65  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 11 46  1  0
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 10 44  1  0
 10 45  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
M  END


  Mrv1652306212100563D          

 79 83  0  0  0  0            999 V2000
   -5.7226   -5.8020    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -4.4303    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -3.4271    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -4.3674    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7447   -4.9422    2.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5760   -3.9533    2.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1043    1.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8287   -3.9550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -2.9481    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4047   -2.1615   -0.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7301   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3214   -0.6364    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5616   -0.9759   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -1.6712    1.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5356   -1.6415    1.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0307   -0.2393    2.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6537    0.8528    1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3248    2.2763    1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9352    2.8516    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.1081    1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6554    3.4201    1.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2276    4.2882    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9967    5.4903    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    4.5824    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2806    5.6077    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    5.2561   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    3.2114    0.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6009    3.3212    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2333    1.9515   -0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9016    0.8548    0.8891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7164    1.2285    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -5.7120    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -6.2861    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -6.4047    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -4.9341    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -5.0683    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -5.9304    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -3.3282    3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -4.4772    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -5.0215    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -3.6903   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -3.8884    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -2.3587    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -2.6472   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.1022   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -0.1821   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -0.2450    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.1905   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.8546   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.1573   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.3091    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.3087    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -2.0191    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.0069    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.3022    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.5288    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    3.4754    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.0701    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    3.4777    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.5654    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.4973    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    3.1973    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    3.9788    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.7596   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    5.9083    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    6.6009    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    5.7221    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    5.3482    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    6.1268   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.5605   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    5.6168   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.6647   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9579   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    3.7948    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    2.0784   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.6586   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1182    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    2.2726    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.6400    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6  0  0  0
 18 17  1  0  0  0  0
 12 13  1  6  0  0  0
 27 28  1  0  0  0  0
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 22 23  1  0  0  0  0
 29 30  1  0  0  0  0
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 14 12  1  0  0  0  0
 17 30  1  0  0  0  0
 24 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 14  7  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  7  9  1  0  0  0  0
 17 16  1  0  0  0  0
 30 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  1  1  0  0  0
  9 43  1  1  0  0  0
 21 20  1  0  0  0  0
  2  3  2  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
  7  8  1  6  0  0  0
 21 62  1  0  0  0  0
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 27 72  1  6  0  0  0
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 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 17 56  1  6  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
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 16 55  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 23 65  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  4 35  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,24-,26-,27-,28+,29+/m0/s1

> <INCHI_KEY>
REDNULFHHACMQC-JFXSPOOESA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
52.836598207273994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]ethan-1-one

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
6.329455470333333

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.433259474835783

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351217031561927

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.22359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.7226   -5.8020    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -4.4303    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -3.4271    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -4.3674    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7447   -4.9422    2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -3.9533    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1043    1.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8287   -3.9550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -2.9481    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4047   -2.1615   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7301   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.6364    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5616   -0.9759   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5356   -1.6415    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.2393    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.8528    1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3248    2.2763    1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9352    2.8516    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.1081    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    3.4201    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    4.2882    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9967    5.4903    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    4.5824    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2806    5.6077    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    5.2561   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    3.2114    0.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6009    3.3212    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.9515   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    0.8548    0.8891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7164    1.2285    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4923   -2.1022   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -0.1821   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -0.2450    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.1905   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.8546   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.1573   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.3091    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.3087    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -2.0191    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.0069    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.3022    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.5288    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    3.4754    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.0701    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    3.4777    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.5654    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.4973    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    3.1973    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    3.9788    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.7596   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    5.9083    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    6.6009    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    5.7221    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    5.3482    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    6.1268   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.5605   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    5.6168   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.6647   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.9579   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    3.7948    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    2.0784   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.6586   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.1182    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    2.2726    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.6400    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  6
 18 17  1  0
 12 13  1  6
 27 28  1  0
 14 51  1  1
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 22 23  1  0
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 14  7  1  0
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  9  4  1  0
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  5  6  1  0
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 21 22  1  0
  4  2  1  0
 18 19  1  1
  9 43  1  1
 21 20  1  0
  2  3  2  0
 24 25  1  0
  2  1  1  0
 22 24  1  0
  7  8  1  6
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 27 72  1  6
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 23 65  1  0
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 31 79  1  0
 11 46  1  0
 11 47  1  0
 10 44  1  0
 10 45  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
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      -5.723  -5.802   1.642  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.096  -4.430   1.611  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.767  -3.427   1.851  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.614  -4.367   1.260  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.745  -4.942   2.401  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.576  -3.953   2.608  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.546  -3.104   1.316  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.829  -3.955   0.238  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.068  -2.948   1.106  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.405  -2.162  -0.150  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.847  -0.730  -0.008  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.321  -0.636   0.355  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.562  -0.976  -0.968  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.960  -1.671   1.502  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.536  -1.642   1.853  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.031  -0.239   2.224  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.654   0.853   1.189  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.325   2.276   1.456  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.935   2.852   2.840  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.877   2.108   1.442  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.655   3.420   1.376  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.228   4.288   0.198  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.997   5.490   0.208  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.699   4.582   0.154  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.281   5.608   1.226  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.407   5.256  -1.217  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.930   3.211   0.250  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.601   3.321   0.106  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.233   1.952  -0.164  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.902   0.855   0.889  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.716   1.228   2.168  0.00  0.00           C+0
HETATM   32  H   UNK     0      -6.793  -5.712   1.846  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.591  -6.286   0.671  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.264  -6.405   2.429  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.468  -4.934   0.332  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.298  -5.068   3.338  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.365  -5.930   2.117  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.788  -3.328   3.485  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.634  -4.477   2.802  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.065  -5.021   0.327  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.103  -3.690  -0.781  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.259  -3.888   0.330  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.474  -2.359   1.946  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.022  -2.647  -1.052  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.492  -2.102  -0.276  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.047  -0.182  -0.937  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.456  -0.245   0.758  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.657  -0.191  -1.720  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.966  -1.855  -1.467  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.505  -1.157  -0.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.468  -1.309   2.405  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.732  -2.309   2.700  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.146  -2.019   1.027  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.643   0.007   3.216  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.118  -0.302   2.333  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.133   0.529   0.256  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.041   3.475   2.808  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.765   2.070   3.583  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.720   3.478   3.270  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.212   1.565   2.333  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.171   1.497   0.578  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.727   3.197   1.285  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.572   3.979   2.314  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.508   3.760  -0.722  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.896   5.908   1.080  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.689   6.601   1.004  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.193   5.722   1.273  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.637   5.348   2.224  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.053   6.127  -1.381  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.579   4.561  -2.046  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.376   5.617  -1.285  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.257   2.665  -0.651  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.862   3.958  -0.745  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.059   3.795   0.977  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.320   2.078  -0.245  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.894   1.659  -1.159  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.793   1.118   2.023  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.593   2.273   2.453  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.446   0.640   3.046  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    9    5    2   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7   14    9    6    8                                             
CONECT    8    7   40   41   42                                             
CONECT    9   10    7    4   43                                             
CONECT   10   11    9   44   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   13   14   11   30                                             
CONECT   13   12   48   49   50                                             
CONECT   14   51   12    7   15                                             
CONECT   15   14   16   52   53                                             
CONECT   16   17   15   54   55                                             
CONECT   17   18   30   16   56                                             
CONECT   18   17   20   27   19                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   60   61                                             
CONECT   21   22   20   62   63                                             
CONECT   22   23   21   24   64                                             
CONECT   23   22   65                                                       
CONECT   24   26   27   25   22                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   69   70   71                                             
CONECT   27   28   24   18   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   31   17   12                                             
CONECT   31   30   77   78   79                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -5.7226   -5.8020    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -4.4303    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -3.4271    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -4.3674    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7447   -4.9422    2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -3.9533    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1043    1.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8287   -3.9550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -2.9481    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4047   -2.1615   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.7301   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -0.6364    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5616   -0.9759   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -1.6712    1.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5356   -1.6415    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -0.2393    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.8528    1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3248    2.2763    1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9352    2.8516    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    2.1081    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    3.4201    1.3760 C   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

C₂₉H₄₈O₂

Average Mass

428.7010 Da

Monoisotopic Mass

428.36543 Da

IUPAC Name

1-[(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]ethan-1-one

Traditional Name

1-[(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H48O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,24-,26-,27-,28+,29+/m0/s1

InChI Key

REDNULFHHACMQC-JFXSPOOESA-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
Euphorbia sapinii	JEOL database	cstemTsopmo, A., et al, Phyto. Lett. 4, 218 (2011)

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	5.81	ALOGPS
logP	6.33	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	127.22 m³·mol⁻¹	ChemAxon
Polarizability	52.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

cstemTsopmo, A., et al. (2011). cstemTsopmo, A., et al, Phyto. Lett. 4, 218 (2011). Phyto. Lett..

Showing NP-Card for 30-nor-hopan-3beta-ol-22-one (NP0040889)

MOL for NP0040889 (30-nor-hopan-3beta-ol-22-one)

3D MOL for NP0040889 (30-nor-hopan-3beta-ol-22-one)

3D SDF for NP0040889 (30-nor-hopan-3beta-ol-22-one)

3D-SDF for NP0040889 (30-nor-hopan-3beta-ol-22-one)

PDB for NP0040889 (30-nor-hopan-3beta-ol-22-one)

3D PDB for NP0040889 (30-nor-hopan-3beta-ol-22-one)

SMILES for NP0040889 (30-nor-hopan-3beta-ol-22-one)

INCHI for NP0040889 (30-nor-hopan-3beta-ol-22-one)

Structure for NP0040889 (30-nor-hopan-3beta-ol-22-one)

3D Structure for NP0040889 (30-nor-hopan-3beta-ol-22-one)