NP-MRD: Showing NP-Card for 2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0265800)

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Record Information

Version

2.0

Created at

2022-09-08 09:55:04 UTC

Updated at

2022-09-08 09:55:04 UTC

NP-MRD ID

NP0265800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-Ethyl-1-hexanethiol, also known as 2-(mercaptomethyl)heptane or 2-ethylhexylmercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Panax ginseng. 2-Ethyl-1-hexanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210222D          

 56 61  0  0  0  0            999 V2000
    2.4075    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  2  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  9  1  0  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
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   -7.0602   -0.3903    3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595   -1.2946    3.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -0.5455    3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    0.3383    2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.2035    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.9272    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9478   -2.1386    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.1833    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -0.4929   -1.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9050    0.2841   -2.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094    1.4683   -2.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2435    2.6417   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902    2.4421   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710    1.4348   -2.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6773    0.6990   -1.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1710    1.5201   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -0.5265   -1.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7636   -1.0850   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.6325    0.0594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4030   -2.7551    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7388   -1.9862   -0.5829 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6007    0.2011   -1.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9345    1.2262   -0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3198    0.9446   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7606    1.8224    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    1.0033    1.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5352   -0.4758    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   -1.1616    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    1.1793    0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5087    2.3624    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    1.3609   -1.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6085    0.1537   -1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    2.3818   -1.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6596    3.5915   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0105   -1.9249    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -3.0013    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8749    1.7524   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210222D          

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M  END
> <DATABASE_ID>
NP0265800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3

> <INCHI_KEY>
AVTXSAWPGCSYFO-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67759741477433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.681501716666665

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430463043437832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325779142831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440418337

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.6550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.494   4.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.096   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   0.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.298   1.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846  -2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.309  -3.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.215  -1.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.309  -0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.512  -0.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.512   1.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.177  -1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.177  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846  -4.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.177  -7.370   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.491  -5.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.491  -3.520   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.156  -2.750   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.512  -5.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.177  -5.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.155  -5.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.155  -3.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.155  -1.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.917   5.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.406   5.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.804   7.370   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.489  -2.750   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.821  -3.520   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.821  -5.060   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.156  -5.830   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.477  -7.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.489  -5.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.499  -7.010   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.273   0.332   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.363   1.421   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.963   2.907   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.477   3.307   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.849   1.023   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.938   2.111   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.426   1.713   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.824   0.225   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.628   4.688   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.540   3.597   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.054   3.997   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.653   5.483   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.823  -5.830   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.157  -5.060   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.489  -5.830   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.824  -5.060   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.489  -2.750   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.157  -3.520   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.823  -2.750   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.823  -1.210   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.616  -4.085   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   36                                             
CONECT    5    4                                                            
CONECT    6    7   10   15   56                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15    6   14   16   21                                             
CONECT   16   15                                                            
CONECT   17   22                                                            
CONECT   18   19   48   32                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24   34                                                  
CONECT   24   14   23   25   29                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   18   31                                                       
CONECT   33   34                                                            
CONECT   34   23   31   33   35                                             
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   41   44   46                                                  
CONECT   46   38   45   47                                                  
CONECT   47   46                                                            
CONECT   48   18   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   49   52   54                                                  
CONECT   54   19   53   55                                                  
CONECT   55   54                                                            
CONECT   56    6                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-(Mercaptomethyl)heptane	HMDB
2-Ethylhexane-1-thiol	HMDB
2-Ethylhexanethiol	HMDB
2-Ethylhexylmercaptan	HMDB
FEMA 3833	HMDB

Chemical Formula

C₄₂H₇₂O₁₄

Average Mass

801.0127 Da

Monoisotopic Mass

800.49221 Da

IUPAC Name

2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3

InChI Key

AVTXSAWPGCSYFO-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
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
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	1.05	ALOGPS
logP	0.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.66 m³·mol⁻¹	ChemAxon
Polarizability	88.68 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

HMDB0041477

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021438

KNApSAcK ID

Not Available

Chemspider ID

99613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0265800)

MOL for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0265800 (2-{[2-(5,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)