NP-MRD: Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate (NP0204072)

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Record Information

Version

2.0

Created at

2022-09-04 23:40:53 UTC

Updated at

2022-09-04 23:40:53 UTC

NP-MRD ID

NP0204072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate is found in Junceella juncea. Based on a literature review very few articles have been published on [(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-9'-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201402D          

 48 51  0  0  1  0            999 V2000
    2.6465    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    4.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    2.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5464    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4553    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9891    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6336    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4769    3.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    4.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9424    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.5154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2295    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1618    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.0754    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 21 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  6  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    6.9149    1.3727    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.7570    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.8987    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    1.9434   -1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.2867   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    1.2101   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    0.0917   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9435    0.1118    0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5047   -0.3067    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3113    3.1944    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3785    3.2477   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 60  1  0
M  END


  Mrv1652309052201402D          

 48 51  0  0  1  0            999 V2000
    2.6465    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    4.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5116    2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    2.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5464    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4553    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9891    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6336    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4769    3.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    4.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9424    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.5154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2295    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1618    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.0754    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8 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  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 21 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0204072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@H]2\C=C(/COC(C)=O)\C=C/[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(CO4)[C@@H]3[C@H](OC(C)=O)[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O16/c1-14-29(39)48-23-11-21(12-41-15(2)33)9-10-22(43-16(3)34)30(8)25(28(32(14,23)40)47-20(7)38)31(13-42-31)27(46-19(6)37)24(44-17(4)35)26(30)45-18(5)36/h9-11,14,22-28,40H,12-13H2,1-8H3/b10-9-,21-11-/t14-,22-,23-,24+,25+,26-,27+,28-,30+,31-,32-/m0/s1

> <INCHI_KEY>
AHXZDJLADMAAIM-WMOVNFTHSA-N

> <FORMULA>
C32H40O16

> <MOLECULAR_WEIGHT>
680.656

> <EXACT_MASS>
680.231635208

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.95249448685735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-yl]methyl acetate

> <JCHEM_LOGP>
-0.919258229999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354625846127231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9558866549039484

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999996

> <JCHEM_REFRACTIVITY>
155.63290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-ylmethyl acetate

> <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       4.940   7.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.308   6.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.248   7.887   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.895   5.243   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.422   5.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.361   6.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.812   5.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.769   4.204   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.220   3.687   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.177   2.148   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.397   1.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.700   1.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.183   0.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.830   2.983   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.313   1.533   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.352   2.549   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.309   1.009   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.621   0.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.976   0.935   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.578  -1.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.901   3.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.031   4.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.916   5.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.074   5.875   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.624   6.392   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.345   7.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.895   8.423   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.518   8.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.014   7.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.491   7.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.496   4.218   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.626   5.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.090   5.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.425   3.981   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.220   6.641   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.831   2.829   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.295   2.710   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.630   1.322   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.500   0.051   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.094   1.203   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.701   1.558   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.035   0.169   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.905  -1.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.441  -0.983   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.240  -2.490   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.236   1.676   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.625   1.011   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.354   0.141   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                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   46                                                  
CONECT   22   21   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29    6                                                       
CONECT   31   22   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   21   47   48                                             
CONECT   47   46   48                                                       
CONECT   48   47   46                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
[(1's,2R,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-Pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-9'-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₆

Average Mass

680.6560 Da

Monoisotopic Mass

680.23164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@H]2\C=C(/COC(C)=O)\C=C/[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(CO4)[C@@H]3[C@H](OC(C)=O)[C@]12O

InChI Identifier

InChI=1S/C32H40O16/c1-14-29(39)48-23-11-21(12-41-15(2)33)9-10-22(43-16(3)34)30(8)25(28(32(14,23)40)47-20(7)38)31(13-42-31)27(46-19(6)37)24(44-17(4)35)26(30)45-18(5)36/h9-11,14,22-28,40H,12-13H2,1-8H3/b10-9-,21-11-/t14-,22-,23-,24+,25+,26-,27+,28-,30+,31-,32-/m0/s1

InChI Key

AHXZDJLADMAAIM-WMOVNFTHSA-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
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

163031821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate (NP0204072)

MOL for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D MOL for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D SDF for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D-SDF for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

PDB for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D PDB for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

SMILES for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

INCHI for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

Structure for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D Structure for NP0204072 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',15',16'-pentakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)