NP-MRD: Showing NP-Card for (1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate (NP0283733)

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Record Information

Version

2.0

Created at

2022-09-09 11:07:25 UTC

Updated at

2022-09-09 11:07:26 UTC

NP-MRD ID

NP0283733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate

Description

(1'R,2R,3'S,6'S,7'S,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]Tridecane]-11'-yl acetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on (1'R,2R,3'S,6'S,7'S,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]Tridecane]-11'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213072D          

 30 34  0  0  1  0            999 V2000
    3.0433    3.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    3.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    1.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4781    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    2.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2488    2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    1.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    1.5835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3951    0.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540    1.2624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6552    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.9058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8954    2.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7909    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  1  0  0  0
M  END

     RDKit          2D

 58 62  0  0  0  0  0  0  0  0999 V2000
    4.8965   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    6.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    7.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    8.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   10.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   10.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    9.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    5.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061   -0.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -1.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    4.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    2.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    5.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    7.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    6.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    6.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    6.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    9.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    7.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070   10.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   10.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    3.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    3.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 22  1  0
 22 21  1  6
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 17  2  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  9  7  1  0
 14 13  1  0
 28 30  1  1
 23 22  1  0
 28 22  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  7 37  1  1
  6 35  1  0
  6 36  1  0
  5 34  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
 21 48  1  0
 21 49  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  0
 17 47  1  0
 15 46  1  0
 14 45  1  0
 23 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  6
 27 56  1  0
 29 57  1  0
 29 58  1  0
M  END


  Mrv1652309092213072D          

 30 34  0  0  1  0            999 V2000
    3.0433    3.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    3.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    1.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4781    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    2.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2488    2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    1.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    1.5835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3951    0.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5540    1.2624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6552    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.9058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8954    2.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7909    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0283733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](OC(C)=O)[C@]23COC(=O)[C@]1(C[C@H](O)C1=COC=C1)[C@H]2CC[C@H](O)[C@]31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-12-7-18(30-13(2)23)21-10-28-19(26)20(12,8-15(24)14-5-6-27-9-14)16(21)3-4-17(25)22(21)11-29-22/h5-6,9,12,15-18,24-25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18-,20+,21+,22-/m1/s1

> <INCHI_KEY>
XUTVYBGHJNBZLU-UTWHODEZSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.458

> <EXACT_MASS>
420.178417862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76666969830149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2R,3'S,6'S,7'S,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0^{1,6}]tridecane]-11'-yl acetate

> <JCHEM_LOGP>
0.6487323089999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.24346029014879

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.636830043912557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868794782195431

> <JCHEM_POLAR_SURFACE_AREA>
118.73000000000002

> <JCHEM_REFRACTIVITY>
101.69179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,3'S,6'S,7'S,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0^{1,6}]tridecane]-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       5.681   7.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.432   5.904   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.972   5.882   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.565   4.452   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.144   2.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.759   4.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.524   4.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.464   5.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.426   3.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.060   3.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.505   2.956   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.604   1.419   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.787   3.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.231   3.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.186   4.483   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.332   5.765   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.850   5.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.412   1.462   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.911   0.582   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.491   0.363   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.031   0.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.130   1.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.901   2.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.090   3.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.508   4.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.737   3.558   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.272   4.569   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.548   2.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.076   1.840   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.148   0.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   23                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23   28                                             
CONECT   23   22    9   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29   30                                             
CONECT   29   28   30                                                       
CONECT   30   29   28                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,3's,6's,7's,11'r,13'r)-7'-[(2S)-2-(Furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0,]tridecane]-11'-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₈

Average Mass

420.4580 Da

Monoisotopic Mass

420.17842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](OC(C)=O)[C@]23COC(=O)[C@]1(C[C@H](O)C1=COC=C1)[C@H]2CC[C@H](O)[C@]31CO1

InChI Identifier

InChI=1S/C22H28O8/c1-12-7-18(30-13(2)23)21-10-28-19(26)20(12,8-15(24)14-5-6-27-9-14)16(21)3-4-17(25)22(21)11-29-22/h5-6,9,12,15-18,24-25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18-,20+,21+,22-/m1/s1

InChI Key

XUTVYBGHJNBZLU-UTWHODEZSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic 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

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

162980484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate (NP0283733)

MOL for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

3D MOL for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

3D SDF for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

3D-SDF for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

PDB for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

3D PDB for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

SMILES for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

INCHI for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

Structure for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)

3D Structure for NP0283733 ((1'r,2r,3's,6's,7's,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3'-hydroxy-13'-methyl-8'-oxo-9'-oxaspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-11'-yl acetate)