NP-MRD: Showing NP-Card for 5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one (NP0233505)

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Record Information

Version

2.0

Created at

2022-09-06 15:07:59 UTC

Updated at

2022-09-06 15:07:59 UTC

NP-MRD ID

NP0233505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one

Description

5-{[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]Nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]Icosa-1(12),2(9),10,14,16,18-hexaen-13-one belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on 5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]Nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]Icosa-1(12),2(9),10,14,16,18-hexaen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217082D          

 57 66  0  0  0  0            999 V2000
   -1.2857    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    4.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    4.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    5.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    6.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    6.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    7.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    6.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    6.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9987    4.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4158    3.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    4.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    5.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    4.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    5.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    5.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    5.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466    6.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    6.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0244    7.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287    7.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    8.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    8.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068    7.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    3.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    3.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    3.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7414    6.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  2  0  0  0  0
  8 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 44  1  0  0  0  0
 35 45  1  0  0  0  0
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 55 56  1  0  0  0  0
 21 56  1  0  0  0  0
 56 57  1  0  0  0  0
 16 57  1  0  0  0  0
M  END

     RDKit          3D

115124  0  0  0  0  0  0  0  0999 V2000
   -6.6141    4.2270    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0188    3.0024    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4026    3.8342   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    2.6068   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0765    2.5283   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9582    1.5353   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3544    0.3329   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4695    0.1010   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236   -0.7174   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7526   -1.9463   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0057   -2.1094   -2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3673   -3.3454   -2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460   -2.9818   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5865   -2.7910   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -1.5682   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889   -0.5289   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8296    0.6385   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740    1.6413   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -1.6150   -0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8904   -1.1325   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -2.1098   -1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6300    0.2213    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2446   -0.6629   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    0.1748    2.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6696    0.8040   -1.8467 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2930   -0.5348   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    1.8057   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950    1.3938   -3.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    3.1692   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -1.2809    2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3731   -2.3056   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -1.2959   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062217082D          

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M  END
> <DATABASE_ID>
NP0233505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC3=C4C5CC(OC6CCC7(C)C8CCC9(C)C(CCC9C88OOC7(C6)C=C8)C(C)C=CC(C)C(C)C)OC5OC4=CC(OC)=C3C(=O)C2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H58O10/c1-24(2)25(3)9-10-26(4)29-11-14-34-44(29,5)17-16-35-45(6)18-15-27(23-46(45)19-20-47(34,35)57-56-46)52-36-21-28-37-33(53-43(28)54-36)22-32(51-8)39-40(49)38-30(48)12-13-31(50-7)41(38)55-42(37)39/h9-10,12-13,19-20,22,24-29,34-36,43,48H,11,14-18,21,23H2,1-8H3

> <INCHI_KEY>
HCBLZWNIJGQSSM-UHFFFAOYSA-N

> <FORMULA>
C47H58O10

> <MOLECULAR_WEIGHT>
782.971

> <EXACT_MASS>
782.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.27593091600512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

> <JCHEM_LOGP>
9.84565839266667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859330264138954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5716712764386753

> <JCHEM_POLAR_SURFACE_AREA>
111.14000000000003

> <JCHEM_REFRACTIVITY>
214.52700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.400   3.219   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.227   4.750   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.466   5.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.878   5.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.117   5.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.944   7.494   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.183   8.408   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.532   8.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.360   9.640   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.599  10.554   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.948  10.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.775  11.785   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.014  12.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.842  14.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.364  12.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.125  11.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.297   9.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.709   9.340   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.882   7.810   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.293   7.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.105   9.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.864   7.979   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373   8.288   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.510   7.249   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.978   7.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.443   9.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.001   9.397   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.171   8.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.564   9.796   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.751   8.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.419  10.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.949  10.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.916   9.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.698  10.509   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.435   8.933   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.530  10.015   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.016   9.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.140  11.505   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.236  12.588   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.846  14.078   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.360  14.485   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.941  15.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.551  16.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.426  14.753   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.667   7.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.291   6.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.209   7.814   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.652   7.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.809   5.757   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.239   5.537   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.842   6.691   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.230   6.748   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.111   5.265   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.193   6.651   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.546   9.818   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.144  10.455   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.384  11.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   57                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    3    8                                                  
CONECT   21   17   22   56                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   55                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   51                                             
CONECT   29   28                                                            
CONECT   30   28   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   47                                             
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   35   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   33   48                                                  
CONECT   48   47   30   49   54                                             
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   28   52   53                                             
CONECT   52   51   25                                                       
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   23   56                                                       
CONECT   56   55   21   57                                                  
CONECT   57   56   16                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₅₈O₁₀

Average Mass

782.9710 Da

Monoisotopic Mass

782.40300 Da

IUPAC Name

5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC3=C4C5CC(OC6CCC7(C)C8CCC9(C)C(CCC9C88OOC7(C6)C=C8)C(C)C=CC(C)C(C)C)OC5OC4=CC(OC)=C3C(=O)C2=C(O)C=C1

InChI Identifier

InChI=1S/C47H58O10/c1-24(2)25(3)9-10-26(4)29-11-14-34-44(29,5)17-16-35-45(6)18-15-27(23-46(45)19-20-47(34,35)57-56-46)52-36-21-28-37-33(53-43(28)54-36)22-32(51-8)39-40(49)38-30(48)12-13-31(50-7)41(38)55-42(37)39/h9-10,12-13,19-20,22,24-29,34-36,43,48H,11,14-18,21,23H2,1-8H3

InChI Key

HCBLZWNIJGQSSM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Sterigmatocystin backbone
Xanthone
Dibenzopyran
Xanthene
Chromone
Benzopyran
1-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Ortho-dioxane
Vinylogous ester
Vinylogous acid
Tetrahydrofuran
Heteroaromatic compound
Dialkyl peroxide
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.85	ChemAxon
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	214.53 m³·mol⁻¹	ChemAxon
Polarizability	87.28 Å³	ChemAxon
Number of Rings	10	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

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

163063820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one (NP0233505)

MOL for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D MOL for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D SDF for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D-SDF for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

PDB for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D PDB for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

SMILES for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

INCHI for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

Structure for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D Structure for NP0233505 (5-{[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)