NP-MRD: Showing NP-Card for 11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (NP0329402)

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Record Information

Version

2.0

Created at

2022-09-12 13:44:50 UTC

Updated at

2022-09-12 13:44:50 UTC

NP-MRD ID

NP0329402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

Description

Sphinxolide G belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid is found in Reidispongia coerulea. Based on a literature review very few articles have been published on Sphinxolide G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215442D          

 67 68  0  0  1  0            999 V2000
   -3.2099    8.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    8.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    7.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    5.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    6.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    5.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    5.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    5.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    4.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    4.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855    3.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    4.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    4.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    3.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8129    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -0.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514    1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866    1.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0010    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7703    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    3.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306    5.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6932    5.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018    6.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    5.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    7.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    7.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    8.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    8.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1186    2.3696    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  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  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 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
 48 66  1  0  0  0  0
 43 66  1  0  0  0  0
 66 67  1  1  0  0  0
M  END

     RDKit          3D

153154  0  0  0  0  0  0  0  0999 V2000
   -5.9586    2.6963    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    2.8021    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    2.5403    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2761    3.7636   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    4.2994   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    3.4451   -1.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5451    3.0419   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    4.2610   -1.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8306    4.8090   -2.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    6.1684   -2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    3.3068   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    4.0026   -1.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6852    5.3665   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    3.6859    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    2.4454    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.3037   -0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0868    1.2826   -1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6834    0.2185    0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8332    0.5468    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.7069    0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1105    1.9991    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1693   -0.0205    0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4022    0.7043    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.4462    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -2.1344    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918   -1.8065    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -0.9444    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922   -2.5325   -0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9812   -2.5935   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0414   -2.0327   -0.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0714   -0.7192   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953   -0.0688   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0166    0.3083    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3677    0.7458    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -2.0160    1.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5161   -2.9696    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1933   -2.3140   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4839   -1.3626   -0.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122215442D          

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M  END
> <DATABASE_ID>
NP0329402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CCC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C/CC(C)CC(CC2=CC(=O)O[C@H]([C@H]2O)C(C)C(CC(OC)\C=C/C(C)C(CC(OC)\C=C/C1C)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1

> <INCHI_KEY>
GSVHKMCGOSEIPY-NSHJDPMISA-N

> <FORMULA>
C52H86O15

> <MOLECULAR_WEIGHT>
951.245

> <EXACT_MASS>
950.596672069

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
103.77087511635604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

> <JCHEM_LOGP>
7.246137304999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.507862242947294

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.372037501729368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.451383854463053

> <JCHEM_POLAR_SURFACE_AREA>
191.80999999999997

> <JCHEM_REFRACTIVITY>
259.6198999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.992  16.132   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.913  15.034   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.324  13.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.901  12.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.659  12.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.672  10.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.380  11.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.996   9.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.459   9.989   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.750  11.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.623   8.981   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.332   7.469   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.496   6.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.078   9.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.369  10.997   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.242   8.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.698   8.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.862   7.973   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.571   6.461   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.317   8.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.608   9.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.481   7.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.936   7.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.100   6.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.555   7.469   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.720   6.461   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.846   8.981   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.190   5.957   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.354   4.948   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.671   7.980   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.716   6.441   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.807   6.211   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.128   4.957   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.883   3.614   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.937   2.492   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.229   1.654   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.553   0.270   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.684   1.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.218   1.009   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.262  -0.531   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.618  -1.262   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.740   1.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.164   1.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.218   0.704   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.717   1.055   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.772  -0.067   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -13.163   2.530   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.108   3.652   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.069   5.303   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.505   4.747   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.394   6.809   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.927   6.667   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.816   7.925   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.349   8.348   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.937   9.832   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.361  10.419   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -14.563  11.946   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.182  11.174   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.128  12.297   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.836  13.134   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.512  14.518   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.381  13.638   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.706  15.144   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.564  16.178   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.847  13.780   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.609   3.301   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.555   4.423   0.000  0.00  0.00           O+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   30                                                  
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   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   66                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   66                                                  
CONECT   49   48   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                                                       
CONECT   66   48   43   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₆O₁₅

Average Mass

951.2450 Da

Monoisotopic Mass

950.59667 Da

IUPAC Name

11-[(7Z,13Z,19Z,25S,29S)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CCC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C/CC(C)CC(CC2=CC(=O)O[C@H]([C@H]2O)C(C)C(CC(OC)\C=C/C(C)C(CC(OC)\C=C/C1C)OC)OC)OC

InChI Identifier

InChI=1S/C52H86O15/c1-31-16-15-17-47(56)66-51(37(7)50(65-14)33(3)20-23-42(53)35(5)43(62-11)24-25-46(54)55)34(4)19-22-39(59-8)29-44(63-12)32(2)18-21-40(60-9)30-45(64-13)36(6)52-49(58)38(28-48(57)67-52)27-41(26-31)61-10/h15,17-19,21-22,28,31-37,39-41,43-45,49-52,58H,16,20,23-27,29-30H2,1-14H3,(H,54,55)/b17-15-,21-18-,22-19-/t31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,49-,50?,51?,52-/m0/s1

InChI Key

GSVHKMCGOSEIPY-NSHJDPMISA-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

Diterpenoid
Diterpene lactone
Macrolide
Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	7.25	ChemAxon
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	191.81 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	259.62 m³·mol⁻¹	ChemAxon
Polarizability	103.77 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

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

100994212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (NP0329402)

MOL for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D MOL for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D SDF for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D-SDF for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

PDB for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D PDB for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

SMILES for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

INCHI for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

Structure for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D Structure for NP0329402 (11-[(7z,13z,19z,25s,29s)-29-hydroxy-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),7,13,19-tetraen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)