NP-MRD: Showing NP-Card for 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid (NP0165720)

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Record Information

Version

2.0

Created at

2022-09-03 00:56:06 UTC

Updated at

2022-09-03 00:56:06 UTC

NP-MRD ID

NP0165720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

Description

NSC702925 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid is found in Reidispongia coerulea. Based on a literature review very few articles have been published on NSC702925.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202562D          

 65 66  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 11 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
  3 65  1  0  0  0  0
M  END

     RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
    2.1907   -4.9166   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -3.7830    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -3.3765   -0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4518   -2.0271   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -1.1190   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.4092    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1608   -0.7653    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.0821    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7751    1.8517    0.9406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0438    3.1720    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    2.1474    0.5152 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7747    2.6365    1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.9806    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    1.0527    0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8935    0.3929   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    1.6922    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.6007   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    1.1715   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    2.4077   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964    0.4229   -0.5374 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3814    0.0641   -1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457   -0.6254    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1490   -2.0420    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0007   -0.7284    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8449    3.2541   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0646    3.8373    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    4.7950    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    4.4447   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    4.7281   -0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4251    5.9628   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    6.7938   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9650    2.9250   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    2.3308   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    1.3489   -2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2551   -3.3761   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -4.1308   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -3.9451    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4128   -4.6214    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7777   -4.6526   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4809   -1.7792   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6847    4.2849    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3075   -0.6621   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    0.4201   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032202562D          

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M  END
> <DATABASE_ID>
NP0165720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C\C=C(C)\CC(CC2=CC(=O)O[C@H](C2)C(C)C(CC(OC)\C=C\C(C)C(CC(OC)\C=C\C1C)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1

> <INCHI_KEY>
CAIRKKJGUSKGIC-GOFNFUOESA-N

> <FORMULA>
C51H82O14

> <MOLECULAR_WEIGHT>
919.203

> <EXACT_MASS>
918.57045732

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
102.13809219603422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
7.470892765666669

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.56768704101903

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333760504663838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5247896386695428

> <JCHEM_POLAR_SURFACE_AREA>
171.57999999999998

> <JCHEM_REFRACTIVITY>
254.50739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -22.673   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -21.339   3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -20.005   5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -18.672   7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -16.004   7.700   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29    8   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   42                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62    3                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₁₄

Average Mass

919.2030 Da

Monoisotopic Mass

918.57046 Da

IUPAC Name

3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

Traditional Name

3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

CAS Registry Number

Not Available

SMILES

COC(CC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C\C=C(C)\CC(CC2=CC(=O)O[C@H](C2)C(C)C(CC(OC)\C=C\C(C)C(CC(OC)\C=C\C1C)OC)OC)OC

InChI Identifier

InChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1

InChI Key

CAIRKKJGUSKGIC-GOFNFUOESA-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

Species Name	Source	Reference
Reidispongia coerulea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolide
Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen compound
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	5.54	ALOGPS
logP	7.47	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	171.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	254.51 m³·mol⁻¹	ChemAxon
Polarizability	102.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

4580914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5470537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid (NP0165720)

MOL for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

3D MOL for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

3D SDF for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

3D-SDF for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

PDB for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

3D PDB for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

SMILES for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

INCHI for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

Structure for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)

3D Structure for NP0165720 (3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5e,7e,13e,19e,25r)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid)