NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol (NP0216483)

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Record Information

Version

2.0

Created at

2022-09-05 16:28:24 UTC

Updated at

2022-09-05 16:28:24 UTC

NP-MRD ID

NP0216483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol

Description

(2S,3R,4S,5S)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan]-13'-eneoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol is found in Actaea racemosa. Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan]-13'-eneoxy]oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218282D          

 43 51  0  0  1  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5736    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5723    2.5214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0038    2.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
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 16 38  1  0  0  0  0
 36 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
 14 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  1  0  0  0
 12 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END

     RDKit          3D

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  2 47  1  1
  3 48  1  0
  3 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  1
 12 56  1  6
 13 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  6
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  1
 35 84  1  0
 35 85  1  0
 34 82  1  0
 34 83  1  0
 23 72  1  1
 25 73  1  1
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 31 79  1  0
 32 80  1  6
 33 81  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
M  END


  Mrv1652309052218282D          

 43 51  0  0  1  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1459    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5402    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    2.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    3.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9987    3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2151    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  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  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 16 38  1  0  0  0  0
 36 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
 14 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  1  0  0  0
 12 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1

> <INCHI_KEY>
FZLZHFMMPIVMNA-NFCMDYHMSA-N

> <FORMULA>
C35H52O8

> <MOLECULAR_WEIGHT>
600.793

> <EXACT_MASS>
600.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52990065566537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
3.4972902223333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403222488691402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264969918705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
110.14000000000001

> <JCHEM_REFRACTIVITY>
157.22670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.388   7.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.999   6.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.529   6.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.139   4.706   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.182   5.839   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.582   5.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.404   3.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.907   3.331   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.912   2.208   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.894   3.364   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.220   3.471   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.691   3.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.535   2.631   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.210   3.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.032   1.886   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   2.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.403   1.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.933   0.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.800   2.037   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.330   1.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.038   0.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.106   0.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.198   2.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.272   2.161   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.405   3.204   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.875   2.744   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.008   3.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.671   5.290   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.804   6.333   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.201   5.750   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.864   7.252   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.068   4.707   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.402   5.166   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.534   4.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.004   4.583   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.137   3.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.474   5.042   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.607   3.999   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.944   5.502   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.414   5.961   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.547   4.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.039   6.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.080   5.062   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    7    4                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   41                                             
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   19   37   38                                             
CONECT   37   36   38                                                       
CONECT   38   37   16   36   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   14   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   12    2                                                  
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₈

Average Mass

600.7930 Da

Monoisotopic Mass

600.36622 Da

IUPAC Name

(2S,3R,4S,5S)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C5(C)C

InChI Identifier

InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1

InChI Key

FZLZHFMMPIVMNA-NFCMDYHMSA-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
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Ketal
Oxane
Monosaccharide
Para-dioxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
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	3.5	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.23 m³·mol⁻¹	ChemAxon
Polarizability	67.53 Å³	ChemAxon
Number of Rings	9	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

122361522

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)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol (NP0216483)

MOL for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

3D MOL for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

3D SDF for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

3D-SDF for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

PDB for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

3D PDB for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

SMILES for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

INCHI for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

Structure for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)

3D Structure for NP0216483 ((2s,3r,4s,5s)-2-[(1s,1'r,2s,4'r,5s,5'r,6'r,10's,12'r,16'r,18's,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-eneoxy]oxane-3,4,5-triol)