NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0286849)

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Record Information

Version

2.0

Created at

2022-09-09 15:37:45 UTC

Updated at

2022-09-09 15:37:45 UTC

NP-MRD ID

NP0286849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,5-Dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518182D          

 56 63  0  0  0  0            999 V2000
   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  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
  5 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  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
 22 23  1  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 19 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  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 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
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -9.6184    1.2764    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578    0.4997    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9010   -0.4084    1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -1.1610    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7371   -0.9599    0.6937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9757    0.1576    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.0359    0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0993    0.7278    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.4444    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.2456    0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7184   -1.0847    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -0.0897    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2093   -0.3586    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.4421    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.5320    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3273   -1.7439   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -0.5979   -0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5875   -1.1245    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8802   -1.1148   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1033   -1.3401    2.2567 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3145   -2.2124    4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5078    2.0631   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.7827   -1.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9775    1.8917   -3.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2571    2.1306   -4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    3.2881   -4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    3.4152   -5.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9986    4.3646   -5.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    2.0898   -5.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2812    1.3955   -6.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    1.2843   -4.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4868   -0.0157   -4.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.1838   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0287    0.6219   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.4615   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    1.7766   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3260    1.7876    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    1.3178    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.4353    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.4099   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.9501    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -1.3502    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    0.3702    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.4453    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -1.3381    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1348   -2.4585   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0286849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)COC1OC1CCC23CC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OCC(O)C(O)C2O)C3C1(C)C)C1(C)CC(CO1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-20(43)54-31-29(48)24(46)18-52-35(31)56-27-9-10-42-19-41(42)12-11-38(6)32(40(8)14-21(16-53-40)37(4,5)50)22(44)15-39(38,7)26(41)13-25(33(42)36(27,2)3)55-34-30(49)28(47)23(45)17-51-34/h21-35,44-50H,9-19H2,1-8H3

> <INCHI_KEY>
XLPVKQJJMXYZBL-UHFFFAOYSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.992

> <EXACT_MASS>
796.46090687

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.90121471851867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.36010320066666796

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.809323619431524

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140501406509498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8026519319226795

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
198.10810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -5.436  -4.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.905  -1.718   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.284   4.195   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.291   5.373   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.461   5.188   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.107   3.203   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   43                                             
CONECT   18   17   19                                                       
CONECT   19   18   17   20   30                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   19   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   17   44                                                  
CONECT   44   43   14   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   24   48   49   52                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₆₈O₁₄

Average Mass

796.9920 Da

Monoisotopic Mass

796.46091 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)COC1OC1CCC23CC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OCC(O)C(O)C2O)C3C1(C)C)C1(C)CC(CO1)C(C)(C)O

InChI Identifier

InChI=1S/C42H68O14/c1-20(43)54-31-29(48)24(46)18-52-35(31)56-27-9-10-42-19-41(42)12-11-38(6)32(40(8)14-21(16-53-40)37(4,5)50)22(44)15-39(38,7)26(41)13-25(33(42)36(27,2)3)55-34-30(49)28(47)23(45)17-51-34/h21-35,44-50H,9-19H2,1-8H3

InChI Key

XLPVKQJJMXYZBL-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

Not Available

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

Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.34	ALOGPS
logP	0.36	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.11 m³·mol⁻¹	ChemAxon
Polarizability	87.9 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0286849)

MOL for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0286849 (4,5-dihydroxy-2-({14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)