NP-MRD: Showing NP-Card for 31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone (NP0292287)

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Record Information

Version

2.0

Created at

2022-09-09 23:44:53 UTC

Updated at

2022-09-09 23:44:53 UTC

NP-MRD ID

NP0292287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone

Description

18-(Butan-2-yl)-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]Heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone is found in Dolabella auricularia. Based on a literature review very few articles have been published on 18-(butan-2-yl)-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]Heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102201442D          

 75 77  0  0  0  0            999 V2000
   -1.5140    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7542   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0758    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    0.9712    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
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  3  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8 10  1  0  0  0  0
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 22 23  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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 39 43  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 55  1  0  0  0  0
 47 56  1  0  0  0  0
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 63 65  1  0  0  0  0
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 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
  5 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END


  Mrv1652309102201442D          

 75 77  0  0  0  0            999 V2000
   -1.5140    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    2.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1411    3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    4.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8540    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    5.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    5.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9882    6.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    6.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    5.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    6.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    5.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    6.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    7.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4701    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2874   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1324   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7542   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8393    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    0.9712    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 66 65  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
  5 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N(C)C(=O)CC(=O)C(C)=CCC(C)C(C)OC(=O)C(C)C(CCCC(O)C(C)C)OC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(COC)N(C)C(=O)C(C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(25-19-24-43(63)32(2)3)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3

> <INCHI_KEY>
GIAWVEWJZVKUAT-UHFFFAOYSA-N

> <FORMULA>
C56H94N6O13

> <MOLECULAR_WEIGHT>
1059.397

> <EXACT_MASS>
1058.687887111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
117.548697683038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(butan-2-yl)-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0^{6,10}]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone

> <JCHEM_LOGP>
5.459159492333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.705104759092226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188555678698483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1046256975732232

> <JCHEM_POLAR_SURFACE_AREA>
220.98999999999998

> <JCHEM_REFRACTIVITY>
283.9937000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0^{6,10}]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.826   5.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.286   5.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.539   3.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.331   2.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001   3.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.182   5.161   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.321   5.497   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.668   6.623   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.263   7.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.438   7.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.189   8.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.216   8.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.345  10.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.461   9.108   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.419  10.242   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.694  10.030   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.902  11.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.088  10.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.578  12.137   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.064  12.422   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.554  13.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.585  11.045   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.378  12.571   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       9.125  11.097   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.902  12.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.282  13.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.358  12.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.643  10.838   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.078  10.279   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.779  11.650   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      13.370   9.443   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.334  10.644   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.469   8.363   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.654   9.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.098   8.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.395  10.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.327   7.084   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.686   7.809   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      15.910   5.659   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      17.262   6.397   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.381   5.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.722   3.948   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.195   4.145   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.169   2.606   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.698   2.424   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.833   1.103   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.202  -0.302   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.536  -1.072   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.869  -0.302   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.203  -1.072   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.537  -0.302   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.537   1.238   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.870  -1.072   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.204  -0.302   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.870  -2.612   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.301  -1.551   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.453  -2.574   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.167  -2.593   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.089  -3.827   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.847  -3.385   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.394  -3.896   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.755  -5.393   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.868  -4.103   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.920  -5.642   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.331  -3.999   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.847  -3.588   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.476  -2.887   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.640  -4.180   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.275  -1.924   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.195  -3.022   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.291  -0.738   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.567   0.621   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.142   0.037   0.000  0.00  0.00           O+0
HETATM   74  N   UNK     0       1.131   2.097   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      -0.383   1.813   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   74                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   47   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72    5   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₄N₆O₁₃

Average Mass

1059.3970 Da

Monoisotopic Mass

1058.68789 Da

IUPAC Name

18-(butan-2-yl)-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0^{6,10}]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone

Traditional Name

31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0^{6,10}]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)CC(=O)C(C)=CCC(C)C(C)OC(=O)C(C)C(CCCC(O)C(C)C)OC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(COC)N(C)C(=O)C(C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(25-19-24-43(63)32(2)3)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3

InChI Key

GIAWVEWJZVKUAT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Chloroalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl chloride
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.46	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	220.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	283.99 m³·mol⁻¹	ChemAxon
Polarizability	117.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162853474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone (NP0292287)

MOL for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

3D MOL for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

3D SDF for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

3D-SDF for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

PDB for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

3D PDB for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

SMILES for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

INCHI for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

Structure for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)

3D Structure for NP0292287 (31-(4-hydroxy-5-methylhexyl)-3,15-diisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,32-dioxa-1,4,10,13,16,19-hexaazatricyclo[32.3.0.0⁶,¹⁰]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone)