NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0316918)

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Record Information

Version

2.0

Created at

2022-09-11 16:25:54 UTC

Updated at

2022-09-11 16:25:54 UTC

NP-MRD ID

NP0316918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{[(1S,3S,7R,9R,12S,13R,16S,17S,18R,19S,20S,21S,22S)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]Hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(1S,3S,7R,9R,12S,13R,16S,17S,18R,19S,20S,21S,22S)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]Hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218252D          

 45 52  0  0  1  0            999 V2000
   -0.8094   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5371   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599   -0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6250   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0721   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118   -0.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8335   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080   -1.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1297   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -2.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4260   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732   -1.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7315   -3.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4353   -2.9811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3777   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8404   -0.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0720    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31  9  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 42  3  1  0
 25 16  1  0
 40  4  1  0
 36  6  1  0
  6 45  1  1
 34  8  1  0
 31  9  1  0
 29 12  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  6
  4 52  1  6
  7 53  1  0
  7 54  1  0
  8 55  1  1
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 14 62  1  6
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  1
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  6
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 16 63  1  6
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  6
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  6
 26 73  1  0
M  END


  Mrv1652309112218252D          

 45 52  0  0  1  0            999 V2000
   -0.8094   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5371   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599   -0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6250   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0721   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118   -0.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8335   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080   -1.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1297   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -2.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4260   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732   -1.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -2.9076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7315   -3.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4353   -2.9811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0881   -3.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1391   -2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -1.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0211   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1994   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4913   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -1.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0985   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.8920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6771   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -1.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6803   -1.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0720    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31  9  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1[C@@H]2O[C@@]34C[C@H]5C6=CC[C@@H]7C[C@@H](CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]3(O)[C@H](C)[C@@H]2O[C@]1(C)CO4)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-6-21-29-28-17(2)35(40)32(4)12-10-22-20(23(32)14-34(35,45-29)41-16-33(21,5)44-28)8-7-18-13-19(9-11-31(18,22)3)42-30-27(39)26(38)25(37)24(15-36)43-30/h8,17-19,21-30,36-40H,6-7,9-16H2,1-5H3/t17-,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+/m1/s1

> <INCHI_KEY>
VCHHHAXNSODYJO-CAUMEORVSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.30505019478109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,3S,7R,9R,12S,13R,16S,17S,18R,19S,20S,21S,22S)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1^{19,22}.0^{1,17}.0^{3,16}.0^{4,13}.0^{7,12}]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
2.1655371119999973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.559678160882171

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99976113147574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256562

> <JCHEM_POLAR_SURFACE_AREA>
147.29999999999998

> <JCHEM_REFRACTIVITY>
162.17560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,3S,7R,9R,12S,13R,16S,17S,18R,19S,20S,21S,22S)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1^{19,22}.0^{1,17}.0^{3,16}.0^{4,13}.0^{7,12}]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.511  -1.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234  -2.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.150  -1.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.869  -1.916   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.219  -1.017   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.310  -0.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.767  -0.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.934  -1.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.468  -0.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.116   0.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.650   0.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.536  -0.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.070  -0.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.955  -1.785   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.489  -1.648   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.375  -2.908   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.909  -2.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.795  -4.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.328  -3.893   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.977  -2.496   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.146  -5.428   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.032  -6.687   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.613  -5.565   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.964  -6.962   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.727  -4.305   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.193  -4.442   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.307  -3.182   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.773  -3.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.888  -2.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.239  -3.457   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.354  -2.197   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.706  -3.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.172  -3.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.286  -2.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.517  -3.806   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.723  -2.334   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.784  -3.873   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.548  -3.532   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.997  -5.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.883  -3.190   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.270  -2.535   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.569  -0.502   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.134   0.059   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.534   0.911   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.232   0.657   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36   45                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    9   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    8   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    6   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    4   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    3   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    6                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(1S,3S,7R,9R,12S,13R,16S,17S,18R,19S,20S,21S,22S)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1^{19,22}.0^{1,17}.0^{3,16}.0^{4,13}.0^{7,12}]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1[C@@H]2O[C@@]34C[C@H]5C6=CC[C@@H]7C[C@@H](CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]3(O)[C@H](C)[C@@H]2O[C@]1(C)CO4)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H54O10/c1-6-21-29-28-17(2)35(40)32(4)12-10-22-20(23(32)14-34(35,45-29)41-16-33(21,5)44-28)8-7-18-13-19(9-11-31(18,22)3)42-30-27(39)26(38)25(37)24(15-36)43-30/h8,17-19,21-30,36-40H,6-7,9-16H2,1-5H3/t17-,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+/m1/s1

InChI Key

VCHHHAXNSODYJO-CAUMEORVSA-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
Steroidal glycoside
Hydroxysteroid
17-hydroxysteroid
Delta-7-steroid
Steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Furopyran
Dioxepane
Ketal
1,3-dioxepane
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Furan
Secondary alcohol
Acetal
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	2.17	ChemAxon
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	70.31 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162983311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0316918)

MOL for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0316918 ((2s,3r,4s,5s,6r)-2-{[(1s,3s,7r,9r,12s,13r,16s,17s,18r,19s,20s,21s,22s)-21-ethyl-17-hydroxy-12,16,18,22-tetramethyl-24,25,26-trioxaheptacyclo[18.4.1.1¹⁹,²².0¹,¹⁷.0³,¹⁶.0⁴,¹³.0⁷,¹²]hexacos-4-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)