NP-MRD: Showing NP-Card for 3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate (NP0286378)

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Record Information

Version

2.0

Created at

2022-09-09 14:55:31 UTC

Updated at

2022-09-09 14:55:31 UTC

NP-MRD ID

NP0286378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate

Description

1-Methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate is found in Fomitopsis pinicola. Based on a literature review very few articles have been published on 1-methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216552D          

 53 57  0  0  0  0            999 V2000
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    5.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    6.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    6.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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  2  0  0  0  0
  3  5  1  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 42 44  1  0  0  0  0
 44 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
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 30 50  1  0  0  0  0
 26 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
 18 53  1  0  0  0  0
M  END

     RDKit          3D

119123  0  0  0  0  0  0  0  0999 V2000
   12.3108   -1.2682    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224   -0.6441    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3936    0.8478   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6391    1.0150    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -0.1242    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8337   -1.2539    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7565   -1.4944    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.3938    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.8834   -0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7503   -3.0285   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.2333   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.0291   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.5523   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.2064   -2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.7757   -1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2911   -1.1181   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6101   -2.3362   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.9434    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5532    1.5166    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9194   -0.9933    2.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4555   -2.2226    1.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.4076   -0.8023    2.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9091   -0.3556    1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0492    1.0893    2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    0.2296    0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 78  1  0
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 25 82  1  0
 25 83  1  0
M  END


  Mrv1652309092216552D          

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  1  2  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
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 30 50  1  0  0  0  0
 26 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
 18 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C(CCC=C(C)C)C(=O)OC2C(O)OCC(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3

> <INCHI_KEY>
DDHFHYJHYCAEKM-UHFFFAOYSA-N

> <FORMULA>
C42H66O11

> <MOLECULAR_WEIGHT>
746.979

> <EXACT_MASS>
746.460512945

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.15692835926666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate

> <JCHEM_LOGP>
5.0667887263333355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.893350551270238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.315240387012413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008554678923039

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
198.11930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.093  -4.035   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.562  -1.409   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.053  -2.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.979  -0.344   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.082  -1.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.824   1.819   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.350   1.608   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.879   0.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.494   6.730   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.868  10.167   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.762  11.804   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.236  12.015   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.709  10.799   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.235  11.009   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.129   9.372   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.074   8.156   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.381   4.833   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                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   53                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   13   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   28   50                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   50                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   30   26   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   18                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
1-Methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioic acid	Generator

Chemical Formula

C₄₂H₆₆O₁₁

Average Mass

746.9790 Da

Monoisotopic Mass

746.46051 Da

IUPAC Name

1-methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate

Traditional Name

1-methyl 2,6,6,11,15-pentamethyl-14-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C(CCC3=C2CCC2(C)C(CCC32C)C(CCC=C(C)C)C(=O)OC2C(O)OCC(O)C2O)C1(C)C

InChI Identifier

InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3

InChI Key

DDHFHYJHYCAEKM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis pinicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Methyl ester
Tertiary alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
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	5.07	ChemAxon
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.12 m³·mol⁻¹	ChemAxon
Polarizability	85.16 Å³	ChemAxon
Number of Rings	5	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

163065204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate (NP0286378)

MOL for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D MOL for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D SDF for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D-SDF for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

PDB for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D PDB for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

SMILES for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

INCHI for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

Structure for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D Structure for NP0286378 (3a,6,6,9a,11a-pentamethyl-1-{6-methyl-1-oxo-1-[(2,4,5-trihydroxyoxan-3-yl)oxy]hept-5-en-2-yl}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)