NP-MRD: Showing NP-Card for 3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione (NP0252074)

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Record Information

Version

2.0

Created at

2022-09-07 15:28:20 UTC

Updated at

2022-09-07 15:28:20 UTC

NP-MRD ID

NP0252074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione

Description

3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-Hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-Hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251513332D          

 87 88  0  0  0  0            999 V2000
   -2.5716   10.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    5.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    4.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1878    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3593    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7398   -0.2775    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
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END


  Mrv1533004251513332D          

 87 88  0  0  0  0            999 V2000
   -2.5716   10.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    5.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    4.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    0.4125    0.0000 C   0  0  0  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
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   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1878    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3593    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7398   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5603   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3273   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5204   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9073   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 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
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 66  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 72 79  1  0  0  0  0
 79 80  2  0  0  0  0
 71 81  1  4  0  0  0
 16 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 13 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(O)CC1(O)OC(CC(O)C(O)C(O)C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)C(O)C(O)CC(C)CC(C)C=C(C)C(O)=C2C(=O)C(C)N(C)C2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3

> <INCHI_KEY>
VAQYWUJSXJULKR-UHFFFAOYSA-N

> <FORMULA>
C62H115NO24

> <MOLECULAR_WEIGHT>
1258.585

> <EXACT_MASS>
1257.780903587

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
202

> <JCHEM_AVERAGE_POLARIZABILITY>
140.3022926640323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.5547649639999968

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.923002717315047

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.511383539861409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.609298390237867

> <JCHEM_POLAR_SURFACE_AREA>
471.4400000000001

> <JCHEM_REFRACTIVITY>
321.6083000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.800  18.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.317  18.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.844  17.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.854  15.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.380  14.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.391  13.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.917  11.823   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.927  10.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.454   9.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.464   8.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.948   8.284   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.991   6.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.011   6.570   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.006   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      26.674   4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      29.341   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      30.675   0.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.342   0.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.343   3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      36.009   0.770   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      38.677   0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      40.010   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      41.417   0.626   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      41.737   2.133   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      42.448  -0.518   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      43.979  -0.357   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      41.678  -1.852   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      42.304  -3.259   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      40.171  -1.532   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      39.027  -2.562   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      38.677   2.310   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   86                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   82                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   81                                                  
CONECT   72   71   73   79                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   72   80                                                  
CONECT   80   79                                                            
CONECT   81   71                                                            
CONECT   82   16   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   13   87                                                  
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₁₅NO₂₄

Average Mass

1258.5850 Da

Monoisotopic Mass

1257.78090 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)CC1(O)OC(CC(O)C(O)C(O)C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)C(O)C(O)CC(C)CC(C)C=C(C)C(O)=C2C(=O)C(C)N(C)C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3

InChI Key

VAQYWUJSXJULKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
C-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
N-alkylpyrrolidine
Pyrrolidine
Vinylogous acid
Tertiary carboxylic acid amide
Carboxamide group
Hemiacetal
Ketone
Lactam
Cyclic ketone
Secondary alcohol
Enol
Polyol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.25	ALOGPS
logP	-2.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	471.44 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	321.61 m³·mol⁻¹	ChemAxon
Polarizability	140.3 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

76168178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione (NP0252074)

MOL for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

3D MOL for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

3D SDF for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

3D-SDF for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

PDB for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

3D PDB for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

SMILES for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

INCHI for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

Structure for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)

3D Structure for NP0252074 (3-{1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene}-1,5-dimethylpyrrolidine-2,4-dione)