NP-MRD: Showing NP-Card for 2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione (NP0289512)

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Record Information

Version

2.0

Created at

2022-09-09 19:43:54 UTC

Updated at

2022-09-09 19:43:54 UTC

NP-MRD ID

NP0289512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione

Description

2,10-Dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-ene-6,12-dione belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-ene-6,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221432D          

 50 59  0  0  0  0            999 V2000
    0.1799   -5.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -5.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -2.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -4.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2711   -4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -6.0118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -6.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -5.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4414   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -6.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0917   -7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -7.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5236   -5.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  4  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  0  0  0  0
 30 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
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 25 72  1  1
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 16 68  1  1
M  END


  Mrv1652309092221432D          

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    3.9574   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -6.0118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -6.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -5.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657   -5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -4.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -6.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -6.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -7.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -8.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -8.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -9.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -9.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -8.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -7.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -7.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -7.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759   -8.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381   -6.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018   -6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -5.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -6.0866    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  4  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0289512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC(=O)C4=C(O)C(C)CC(C)C(=O)C5C(SC6C7CC8C(=O)C(C)CC(C)C(O)=C9C(=O)OC77CC(C)C6OC897)C2C(O)C1OC345

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O11S/c1-12-7-14(3)26(41)22-33(44)48-35-10-17(6)30-31(19(35)9-18(24(12)39)37(22,35)47-30)50-32-20-28(43)29-16(5)11-36(20)38(46-29)21(32)25(40)13(2)8-15(4)27(42)23(38)34(45)49-36/h12-21,28-32,41-43H,7-11H2,1-6H3

> <INCHI_KEY>
HEIHBBPLLFNNDR-UHFFFAOYSA-N

> <FORMULA>
C38H46O11S

> <MOLECULAR_WEIGHT>
710.84

> <EXACT_MASS>
710.276083475

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.32045024780314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-ene-6,12-dione

> <JCHEM_LOGP>
3.633037897666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.533613755491668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92129867780785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.31938423519967

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
178.09600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-ene-6,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.336 -10.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.307  -9.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.712  -8.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.084  -6.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.125  -5.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.471  -5.905   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.301  -4.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.015  -6.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.567  -4.819   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.908  -3.427   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.030  -5.323   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.397  -6.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.898  -6.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.198  -7.150   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.709  -6.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.332  -8.456   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.828  -7.914   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.074  -7.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.086  -8.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.179  -9.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.106  -8.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.387  -9.696   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       7.591 -11.222   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0       9.015 -11.808   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.344 -11.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.576  -9.718   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.484  -8.632   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.024  -9.476   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.365 -11.270   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.151 -13.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.881 -14.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.861 -16.027   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.251 -16.689   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.674 -17.018   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.137 -18.487   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.139 -16.888   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.127 -15.736   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -16.229   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.234 -14.191   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.879 -13.459   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.504 -13.227   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.399 -14.270   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.515 -15.330   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.511 -12.754   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.965 -12.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.443 -11.256   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.463  -9.733   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.650  -8.751   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.844  -9.866   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.212 -11.362   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   12   19                                             
CONECT   19   18   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   41   45                                             
CONECT   31   30   32   42                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   24   30                                                  
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   25   30   46                                             
CONECT   46   45   47                                                       
CONECT   47   46   28   48                                                  
CONECT   48   47                                                            
CONECT   49   19    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

View in JSmol

Synonyms

Value	Source
2,10-Dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0,.0,.0,]octadec-10-en-2-yl}sulphanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0,.0,.0,]octadec-10-ene-6,12-dione	Generator

Chemical Formula

C₃₈H₄₆O₁₁S

Average Mass

710.8400 Da

Monoisotopic Mass

710.27608 Da

IUPAC Name

2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-ene-6,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC23OC(=O)C4=C(O)C(C)CC(C)C(=O)C5C(SC6C7CC8C(=O)C(C)CC(C)C(O)=C9C(=O)OC77CC(C)C6OC897)C2C(O)C1OC345

InChI Identifier

InChI=1S/C38H46O11S/c1-12-7-14(3)26(41)22-33(44)48-35-10-17(6)30-31(19(35)9-18(24(12)39)37(22,35)47-30)50-32-20-28(43)29-16(5)11-36(20)38(46-29)21(32)25(40)13(2)8-15(4)27(42)23(38)34(45)49-36/h12-21,28-32,41-43H,7-11H2,1-6H3

InChI Key

HEIHBBPLLFNNDR-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Oxepane
Pyran
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.63	ChemAxon
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	178.1 m³·mol⁻¹	ChemAxon
Polarizability	74.32 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163010527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione (NP0289512)

MOL for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

3D MOL for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

3D SDF for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

3D-SDF for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

PDB for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

3D PDB for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

SMILES for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

INCHI for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

Structure for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)

3D Structure for NP0289512 (2,10-dihydroxy-4-({10-hydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-en-2-yl}sulfanyl)-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione)