NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0141755)

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Record Information

Version

2.0

Created at

2022-09-01 20:08:55 UTC

Updated at

2022-09-01 20:08:55 UTC

NP-MRD ID

NP0141755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2R,3R,4S,5S,6R)-2-{[(1R,2S,6S,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]Pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Fritillaria hupehensis. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1R,2S,6S,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]Pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222082D          

 41 47  0  0  1  0            999 V2000
    5.5937   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5350   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1250    1.0453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6835    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3321    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979    1.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4112    1.0087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0582    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    1.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4720    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9448    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7117    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8315   -0.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5983   -1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182   -1.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4850   -2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6048   -2.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3716   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0186   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578   -3.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0777   -4.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910   -3.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5441   -3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712   -2.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1845   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2979   -0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6509   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311    0.1924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7918   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    0.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3908    0.3823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0079   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
  5 40  1  1  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END

     RDKit          3D

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 15 65  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 18 69  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
 37 91  1  6
 38 92  1  1
 39 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 20 70  1  6
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  1
 26 76  1  0
 27 77  1  6
 28 78  1  0
 29 79  1  1
 30 80  1  0
M  END


  Mrv1652309012222082D          

 41 47  0  0  1  0            999 V2000
    5.5937   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5350   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1250    1.0453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6835    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3321    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979    1.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4112    1.0087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0582    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    1.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4720    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9448    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7117    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8315   -0.7206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5983   -1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182   -1.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4850   -2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6048   -2.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3716   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0186   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578   -3.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0777   -4.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910   -3.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5441   -3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712   -2.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3044   -2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2979   -0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6509   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311    0.1924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7918   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    0.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3908    0.3823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0079   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
  5 40  1  1  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H55NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+/m0/s1

> <INCHI_KEY>
RRZZOQYXEGRKNH-FJGBVRJJSA-N

> <FORMULA>
C33H55NO7

> <MOLECULAR_WEIGHT>
577.803

> <EXACT_MASS>
577.397853115

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.6229165869709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2S,6S,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.1455261469999996

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.192750530701076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209939973361944

> <JCHEM_PKA_STRONGEST_BASIC>
8.947618192774003

> <JCHEM_POLAR_SURFACE_AREA>
122.85000000000001

> <JCHEM_REFRACTIVITY>
154.3459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2S,6S,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      10.442  -3.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.156  -2.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.332  -0.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.047   0.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.585   0.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.300   1.951   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.476   3.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.839   2.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.553   3.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.092   3.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.916   2.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.434   1.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.642   2.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.073   2.270   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.281   3.226   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.297   0.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.728   0.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.952  -1.345   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.384  -1.913   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.607  -3.437   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.039  -4.005   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.262  -5.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.694  -6.097   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.901  -5.141   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.055  -6.484   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.278  -8.008   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.623  -5.916   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.416  -6.872   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.400  -4.392   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.968  -3.824   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.744  -2.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.313  -1.733   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.089  -0.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.882  -1.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.658   0.359   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.278  -0.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.201   0.777   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.663   0.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.948  -0.651   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      13.409  -0.714   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      12.695  -2.078   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   12   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   11   38                                                  
CONECT   38   37    8   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    5   41                                                  
CONECT   41   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₅NO₇

Average Mass

577.8030 Da

Monoisotopic Mass

577.39785 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1R,2S,6S,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H55NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+/m0/s1

InChI Key

RRZZOQYXEGRKNH-FJGBVRJJSA-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
Fritillaria hupehensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Cerveratrum-type alkaloid
Diterpenoid
Steroidal alkaloid
Terpene glycoside
Azasteroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Quinolizidine
Alkaloid or derivatives
Piperidine
Oxane
Monosaccharide
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
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	2.05	ALOGPS
logP	2.15	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.35 m³·mol⁻¹	ChemAxon
Polarizability	67.62 Å³	ChemAxon
Number of Rings	7	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

17466415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16401065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0141755)

MOL for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0141755 ((2r,3r,4s,5s,6r)-2-{[(1r,2s,6s,9s,10r,11s,14s,15s,17s,18s,20r,23r,24s)-17-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)