NP-MRD: Showing NP-Card for 2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate (NP0150025)

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Record Information

Version

2.0

Created at

2022-09-02 06:00:55 UTC

Updated at

2022-09-02 06:00:55 UTC

NP-MRD ID

NP0150025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate

Description

2',12',14',16'-Tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 4-methylpentanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate is found in Junceella juncea. 2',12',14',16'-Tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 4-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517492D          

 49 52  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9745    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302    2.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -5.8012    2.8932   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3292   -0.0264    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613    0.0937    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023   -1.0040   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    1.4266    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.5023   -0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3197   -2.6653    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  6
 35 86  1  1
 38 87  1  0
 38 88  1  0
 38 89  1  0
 41 90  1  0
 42 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
 47 95  1  6
 48 96  1  1
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  1
  8 57  1  0
  8 58  1  0
  8 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 15 64  1  0
 15 65  1  0
 15 66  1  0
M  END


  Mrv1533004171517492D          

 49 52  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9745    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    0.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302    2.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC(=O)OC1C(OC(C)=O)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C(Cl)C(=C)CCC(OC(C)=O)C2(C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H47ClO14/c1-15(2)10-13-23(40)48-25-28(45-19(6)37)32(9)22(44-18(5)36)12-11-16(3)24(35)27-34(42,17(4)31(41)49-27)30(47-21(8)39)26(32)33(14-43-33)29(25)46-20(7)38/h15,17,22,24-30,42H,3,10-14H2,1-2,4-9H3

> <INCHI_KEY>
LJWHKXUZGPFDPH-UHFFFAOYSA-N

> <FORMULA>
C34H47ClO14

> <MOLECULAR_WEIGHT>
715.19

> <EXACT_MASS>
714.2654339

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76731677945855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 4-methylpentanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.340715905666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368117523588534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9499853951823747

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
165.46159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672  10.780   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      25.340   3.850   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.352   2.344   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.821   2.183   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.051   0.849   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.615   3.477   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.688   3.910   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.030   4.769   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.339   3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.442   4.826   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.902   4.826   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.339  10.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.673  13.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   37                                             
CONECT   16   15                                                            
CONECT   17   15   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   15   38                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38   40                                                       
CONECT   40   39   38                                                       
CONECT   41   38    9   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   17   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
2',12',14',16'-Tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-15'-yl 4-methylpentanoic acid	Generator
2',12',14',16'-Tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 4-methylpentanoic acid	Generator

Chemical Formula

C₃₄H₄₇ClO₁₄

Average Mass

715.1900 Da

Monoisotopic Mass

714.26543 Da

IUPAC Name

2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 4-methylpentanoate

Traditional Name

2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCC(=O)OC1C(OC(C)=O)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C(Cl)C(=C)CCC(OC(C)=O)C2(C)C1OC(C)=O

InChI Identifier

InChI=1S/C34H47ClO14/c1-15(2)10-13-23(40)48-25-28(45-19(6)37)32(9)22(44-18(5)36)12-11-16(3)24(35)27-34(42,17(4)31(41)49-27)30(47-21(8)39)26(32)33(14-43-33)29(25)46-20(7)38/h15,17,22,24-30,42H,3,10-14H2,1-2,4-9H3

InChI Key

LJWHKXUZGPFDPH-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Briarane diterpenoid
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Organoheterocyclic compound
Ether
Organooxygen compound
Alkyl halide
Alcohol
Alkyl chloride
Organic oxygen compound
Organic oxide
Carbonyl group
Organohalogen compound
Hydrocarbon derivative
Organochloride
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	3.26	ALOGPS
logP	2.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.46 m³·mol⁻¹	ChemAxon
Polarizability	70.77 Å³	ChemAxon
Number of Rings	4	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

74817286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate (NP0150025)

MOL for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D MOL for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D SDF for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D-SDF for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

PDB for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D PDB for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

SMILES for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

INCHI for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

Structure for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D Structure for NP0150025 (2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)