NP-MRD: Showing NP-Card for {5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate (NP0256805)

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Record Information

Version

2.0

Created at

2022-09-07 21:45:10 UTC

Updated at

2022-09-07 21:45:11 UTC

NP-MRD ID

NP0256805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate

Description

{5-[1-(13,14-Dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {5-[1-(13,14-Dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517302D          

 49 54  0  0  0  0            999 V2000
    0.5332   -5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -6.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -7.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 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
 17 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    9.2051   -1.6749   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245   -0.8589   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.1755   -0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4790   -0.3960   -1.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8439   -1.5740   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.5755   -0.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6785    0.5208   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -0.5542   -0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7495   -0.6297   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4031    0.8302   -0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5693    0.3482    0.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9576   -0.0125   -0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 76  1  1
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 27 81  1  1
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 29 83  1  1
 30 84  1  0
 31 85  1  1
 32 86  1  0
M  END


  Mrv1533004171517302D          

 49 54  0  0  0  0            999 V2000
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    2.4388   -4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3440   -6.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 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
 17 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(O)C(OC1(C)COC(C)=O)C(C)C1(O)C(O)CC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O12/c1-7-23-28(41)32(49-36(23,6)17-46-19(3)39)18(2)37(45)27(40)15-25-22-9-8-20-14-21(10-12-34(20,4)24(22)11-13-35(25,37)5)47-33-31(44)30(43)29(42)26(16-38)48-33/h9,18,20-21,23-33,38,40-45H,7-8,10-17H2,1-6H3

> <INCHI_KEY>
DNCUVPVRHIIQBQ-UHFFFAOYSA-N

> <FORMULA>
C37H60O12

> <MOLECULAR_WEIGHT>
696.875

> <EXACT_MASS>
696.408477372

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73326641695566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[1-(13,14-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.7016408853333338

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.88448042527574

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.155481187215583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256562

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
176.7696

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[1-(13,14-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.995 -10.734   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.884  -9.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.159  -8.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.209  -6.795   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.993  -5.849   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.688  -6.367   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.552  -7.641   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.607  -8.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.706  -9.936   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.254 -10.356   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.375 -11.411   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.022 -12.910   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.144 -13.966   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.547 -13.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   23   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   17   22   37                                             
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
{5-[1-(13,14-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetic acid	Generator
{5-[1-(13,14-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₃₇H₆₀O₁₂

Average Mass

696.8750 Da

Monoisotopic Mass

696.40848 Da

IUPAC Name

{5-[1-(13,14-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1C(O)C(OC1(C)COC(C)=O)C(C)C1(O)C(O)CC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H60O12/c1-7-23-28(41)32(49-36(23,6)17-46-19(3)39)18(2)37(45)27(40)15-25-22-9-8-20-14-21(10-12-34(20,4)24(22)11-13-35(25,37)5)47-33-31(44)30(43)29(42)26(16-38)48-33/h9,18,20-21,23-33,38,40-45H,7-8,10-17H2,1-6H3

InChI Key

DNCUVPVRHIIQBQ-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

Triterpenoid
Cholestane-skeleton
Steroidal glycoside
23-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
16-hydroxysteroid
Delta-7-steroid
Steroid
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	1.99	ALOGPS
logP	0.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	176.77 m³·mol⁻¹	ChemAxon
Polarizability	75.73 Å³	ChemAxon
Number of Rings	6	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 {5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate (NP0256805)

MOL for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

3D MOL for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

3D SDF for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

3D-SDF for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

PDB for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

3D PDB for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

SMILES for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

INCHI for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

Structure for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)

3D Structure for NP0256805 ({5-[1-(1,2-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-ethyl-4-hydroxy-2-methyloxolan-2-yl}methyl acetate)