NP-MRD: Showing NP-Card for Certonardosterol P1 (NP0027150)

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Record Information

Version

2.0

Created at

2021-06-19 18:51:10 UTC

Updated at

2021-06-29 23:53:06 UTC

NP-MRD ID

NP0027150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Certonardosterol P1

Provided By

JEOL Database JEOL Logo

Description

Certonardosterol P1 is found in Certonardoa semiregularis. Certonardosterol P1 was first documented in 2004 (Wang, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120513D          

 88 91  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.9488    3.2734   -5.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 71  1  0
M  END


  Mrv1652306192120513D          

 88 91  0  0  0  0            999 V2000
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   -4.4477   -2.8909    3.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3109   -3.7906    4.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -1.7540    4.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8145   -2.3411    5.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4091   -1.9652    7.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.7198    3.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2205   -0.2727    1.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 25 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O7/c1-15(2)17(10-13-30)7-6-16(3)21-24(34)25(35)26-28(21,5)12-9-20-27(4)11-8-18(31)23(33)22(27)19(32)14-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
LVWCIHZIRLWTAH-UDZSBWJOSA-N

> <FORMULA>
C29H52O7

> <MOLECULAR_WEIGHT>
512.728

> <EXACT_MASS>
512.371304014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.10128994570191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11R,12S,13R,14S,15R)-14-[(2R,5R)-7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.8970605316666671

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761166383949512

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.25962063332198

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8853422373639237

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
138.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11R,12S,13R,14S,15R)-14-[(2R,5R)-7-hydroxy-5-isopropylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -5.3345   -2.3471    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -2.8909    3.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3109   -3.7906    4.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -1.7540    4.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8145   -2.3411    5.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.3003    6.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -1.9652    7.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.7198    3.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.2877    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.2727    1.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6594    0.9391    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.0070    0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2391   -1.1173    1.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3341   -2.1460    2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -1.4438   -0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628   -2.7556   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.3607   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8766   -0.8917   -2.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9495   -1.1419   -3.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2541    0.7352   -5.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7419    0.6065   -6.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.2007   -4.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4397    2.6663   -5.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    3.1260   -4.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.6166   -3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.1562   -3.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0807    1.1710   -5.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    0.6350   -2.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9241    1.4396   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.0199   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2908   -0.7609   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0323   -3.2010    4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0206    0.6340    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -2.0383    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.1790    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.1560    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.7347   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -3.2727    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.3745   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -2.0826   -3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.6995   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -2.7754   -3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.3996   -5.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -2.9476   -4.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.3226   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.1368   -5.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -0.3479   -6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9980    2.2974   -6.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    3.2734   -5.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    4.1253   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.3088   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    2.6790   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5494   -1.8254   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.2062   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
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 25 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.335  -2.347   2.294  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.448  -2.891   3.422  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.311  -3.791   4.319  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.741  -1.754   4.232  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.814  -2.341   5.326  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.085  -1.300   6.170  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.409  -1.965   7.231  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.011  -0.720   3.334  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.837  -1.288   2.523  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.220  -0.273   1.521  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.659   0.939   2.275  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.198  -1.007   0.597  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.239  -1.117   1.131  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.146   2.110  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.109  -1.444  -0.103  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.663  -2.756  -0.002  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.184  -1.361  -1.337  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.877  -0.892  -2.651  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.950  -1.142  -3.717  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.134  -1.720  -2.968  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.871  -1.232  -4.220  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.061  -2.007  -4.381  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.252   0.249  -4.068  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.254   0.735  -5.133  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.742   0.607  -6.463  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.653   2.201  -4.887  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.440   2.666  -5.986  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.453   3.126  -4.720  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.473   2.617  -3.661  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.982   1.156  -3.904  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.081   1.171  -5.164  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.199   0.635  -2.626  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.924   1.440  -2.297  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.340   1.020  -0.947  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.014  -0.478  -0.864  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.291  -0.761  -1.682  0.00  0.00           C+0
HETATM   37  H   UNK     0      -4.741  -1.864   1.512  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.890  -3.157   1.808  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.061  -1.622   2.676  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.684  -3.532   2.965  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.871  -4.518   3.720  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.032  -3.201   4.894  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.700  -4.368   5.018  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.531  -1.194   4.754  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.401  -2.960   6.015  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.080  -3.024   4.880  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.791  -0.586   6.604  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.336  -0.760   5.585  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.959  -1.281   7.755  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.659   0.101   3.968  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.732  -0.254   2.653  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.190  -2.158   1.959  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.058  -1.646   3.205  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.043   0.088   0.893  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.126   1.628   1.619  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.467   1.520   2.733  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.021   0.634   3.077  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.573  -2.038   0.496  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.584  -0.179   1.574  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.260  -2.156   2.417  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.940  -0.735  -0.158  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.036  -3.273   0.545  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.796  -2.374  -1.526  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.700  -2.083  -3.699  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.841  -1.700  -2.130  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.867  -2.775  -3.109  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.264  -1.400  -5.115  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.809  -2.948  -4.358  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.816   0.323  -3.123  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.173   0.137  -5.103  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.750  -0.348  -6.662  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.276   2.260  -3.986  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.998   2.297  -6.778  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.949   3.273  -5.681  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.808   4.125  -4.436  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.624   3.309  -3.628  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.963   2.679  -2.680  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.178   1.768  -5.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.575   1.618  -6.029  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.766   0.176  -5.481  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.886   0.796  -1.782  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.150   2.509  -2.239  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.168   1.324  -3.079  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.079   1.284  -0.183  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.550   1.629  -0.742  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.191  -0.473  -2.731  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.549  -1.825  -1.659  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.148  -0.206  -1.288  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3   40                                             
CONECT    3    2   41   42   43                                             
CONECT    4    8    5    2   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6   49                                                       
CONECT    8    9    4   50   51                                             
CONECT    9   10    8   52   53                                             
CONECT   10   12    9   11   54                                             
CONECT   11   10   55   56   57                                             
CONECT   12   13   10   35   58                                             
CONECT   13   12   14   15   59                                             
CONECT   14   13   60                                                       
CONECT   15   16   17   13   61                                             
CONECT   16   15   62                                                       
CONECT   17   18   35   15   63                                             
CONECT   18   20   32   17   19                                             
CONECT   19   18   64                                                       
CONECT   20   21   18   65   66                                             
CONECT   21   23   20   22   67                                             
CONECT   22   21   68                                                       
CONECT   23   21   24   30   69                                             
CONECT   24   23   26   25   70                                             
CONECT   25   24   71                                                       
CONECT   26   28   24   27   72                                             
CONECT   27   26   73                                                       
CONECT   28   26   29   74   75                                             
CONECT   29   30   28   76   77                                             
CONECT   30   32   31   29   23                                             
CONECT   31   30   78   79   80                                             
CONECT   32   30   18   33   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   35   33   84   85                                             
CONECT   35   36   34   17   12                                             
CONECT   36   35   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₂O₇

Average Mass

512.7280 Da

Monoisotopic Mass

512.37130 Da

IUPAC Name

(1R,2S,5S,6R,7S,8S,10S,11R,12S,13R,14S,15R)-14-[(2R,5R)-7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

Traditional Name

(1R,2S,5S,6R,7S,8S,10S,11R,12S,13R,14S,15R)-14-[(2R,5R)-7-hydroxy-5-isopropylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H52O7/c1-15(2)17(10-13-30)7-6-16(3)21-24(34)25(35)26-28(21,5)12-9-20-27(4)11-8-18(31)23(33)22(27)19(32)14-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-,28-,29+/m1/s1

InChI Key

LVWCIHZIRLWTAH-UDZSBWJOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Certonardoa semiregularis	JEOL database	Wang, W., et al, J. Nat. Prod. 67, 584 (2004)

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	1.83	ALOGPS
logP	0.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.04 m³·mol⁻¹	ChemAxon
Polarizability	59.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang, W., et al. (2004). Wang, W., et al, J. Nat. Prod. 67, 584 (2004). J. Nat. Prod..

Showing NP-Card for Certonardosterol P1 (NP0027150)

MOL for NP0027150 (Certonardosterol P1)

3D MOL for NP0027150 (Certonardosterol P1)

3D SDF for NP0027150 (Certonardosterol P1)

3D-SDF for NP0027150 (Certonardosterol P1)

PDB for NP0027150 (Certonardosterol P1)

3D PDB for NP0027150 (Certonardosterol P1)

SMILES for NP0027150 (Certonardosterol P1)

INCHI for NP0027150 (Certonardosterol P1)

Structure for NP0027150 (Certonardosterol P1)

3D Structure for NP0027150 (Certonardosterol P1)