NP-MRD: Showing NP-Card for (2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid (NP0252893)

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Record Information

Version

2.0

Created at

2022-09-07 16:34:42 UTC

Updated at

2022-09-07 16:34:43 UTC

NP-MRD ID

NP0252893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid

Description

(2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on (2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218342D          

 64 73  0  0  1  0            999 V2000
   12.7439   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4083    0.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1641   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7372    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4016    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1933    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103    2.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9748    2.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5546    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8902    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9815    1.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3650    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3170    0.9858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1405    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3195    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1614    3.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0106    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1687    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6879    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9017    0.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4883   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -1.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    2.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -0.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2208    0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.0692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0730   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0500   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7970    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9510    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    1.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262    1.9112    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  2  0  0  0  0
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 37 43  1  0  0  0  0
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 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
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 58 59  1  0  0  0  0
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 38 61  1  0  0  0  0
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 61 62  2  0  0  0  0
 26 63  1  0  0  0  0
 21 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

134143  0  0  0  0  0  0  0  0999 V2000
    7.1469   -1.3107    3.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -1.0700    2.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9094    0.2002    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7276    0.7864    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081    0.8806    0.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2911    1.8089   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    3.1268   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136    1.3346   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429    2.1069   -1.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5591    3.3629   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218    1.1034   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4719   -1.4433   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9367    1.6046   -2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3865    0.1015   -3.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6411    0.0382   -3.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864    0.0976   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7370   -1.4363    3.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -1.7484    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -1.0392    0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8243   -2.0805    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.2981   -4.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    0.6395   -5.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.4753    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.9776   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072218342D          

 64 73  0  0  1  0            999 V2000
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 63 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0252893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O1)C1=C(C=C2O)C(=O)N(C1)[C@@H](CCCCN1CC2=C3O[C@]4(CC3=C(O)C=C2C1=O)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]41C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)/t27-,28-,35+,38+,39+,40-,41-,49+,50+,51-,52-/m1/s1

> <INCHI_KEY>
OWEVPGFDPBONOA-MKYXKSJCSA-N

> <FORMULA>
C52H70N2O10

> <MOLECULAR_WEIGHT>
883.136

> <EXACT_MASS>
882.503046462

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1331603183624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

> <JCHEM_LOGP>
7.54188349366667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.644040288396063

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0275245134721898

> <JCHEM_PKA_STRONGEST_BASIC>
-0.534231633028185

> <JCHEM_POLAR_SURFACE_AREA>
177.29999999999998

> <JCHEM_REFRACTIVITY>
241.91350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      23.789  -0.603   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.029   0.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.440  -0.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.680   0.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.509   2.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.750   3.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.433   1.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.227   3.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.579   4.579   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.820   5.492   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.169   5.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.928   4.284   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.099   2.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.948   3.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.858   1.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.529   3.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.996   3.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.084   4.736   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.701   6.147   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.553   4.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.935   3.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.848   1.915   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.379   2.085   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.530   1.062   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.951   0.663   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      18.483   1.130   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      17.243   0.217   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.832   0.835   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.592  -0.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.181   0.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.941  -0.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.111  -1.904   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.522  -2.521   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.871  -2.817   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.530   0.245   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.201  -0.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.051   0.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.668   1.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.755   3.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.225   2.970   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.312   4.211   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.607   1.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.520   0.319   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.623  -0.932   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.155  -0.465   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.146   1.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.326  -1.996   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.736  -2.614   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.085  -2.909   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.675  -2.291   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.504  -0.761   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.093  -0.143   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.270  -1.639   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.443  -0.045   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.077   1.388   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.488   2.005   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.163   2.301   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.574   1.683   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.744   0.152   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.642   1.404   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.201   1.749   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.224   2.900   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.474   2.670   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.222   3.568   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16   24                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   63                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   15                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   63                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   61                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   61                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   37   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   59                                             
CONECT   46   45   42                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   51   45   60                                             
CONECT   60   59                                                            
CONECT   61   38   35   62                                                  
CONECT   62   61                                                            
CONECT   63   26   21   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  146    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2,6-Bis[(2R,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoate	Generator

Chemical Formula

C₅₂H₇₀N₂O₁₀

Average Mass

883.1360 Da

Monoisotopic Mass

882.50305 Da

IUPAC Name

(2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

Traditional Name

(2S)-2,6-bis[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O1)C1=C(C=C2O)C(=O)N(C1)[C@@H](CCCCN1CC2=C3O[C@]4(CC3=C(O)C=C2C1=O)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]41C)C(O)=O

InChI Identifier

InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)/t27-,28-,35+,38+,39+,40-,41-,49+,50+,51-,52-/m1/s1

InChI Key

OWEVPGFDPBONOA-MKYXKSJCSA-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Alpha-amino acid or derivatives
Coumaran
Isoindole
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Heterocyclic fatty acid
Amino fatty acid
Alkyl aryl ether
Fatty acyl
Fatty acid
Benzenoid
Tertiary carboxylic acid amide
Cyclic alcohol
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	7.54	ChemAxon
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	241.91 m³·mol⁻¹	ChemAxon
Polarizability	99.13 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162896883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid (NP0252893)

MOL for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

3D MOL for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

3D SDF for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

3D-SDF for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

PDB for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

3D PDB for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

SMILES for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

INCHI for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

Structure for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)

3D Structure for NP0252893 ((2s)-2,6-bis[(2r,2'r,4'as,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl]hexanoic acid)