NP-MRD: Showing NP-Card for (2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate (NP0153612)

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Record Information

Version

2.0

Created at

2022-09-02 10:18:06 UTC

Updated at

2022-09-02 10:18:07 UTC

NP-MRD ID

NP0153612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate

Description

(2R,3R,3aS,4R,6S,7S,12S,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate is found in Euphorbia paralias. Based on a literature review very few articles have been published on (2R,3R,3aS,4R,6S,7S,12S,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212182D          

 49 50  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  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  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  1  6  0  0  0
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 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 41 43  2  0  0  0  0
 44 39  1  6  0  0  0
 27 44  1  0  0  0  0
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  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

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    2.4216    1.7886   -2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0895   -3.4676   -1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -2.8887    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.9783    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -2.9512    1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23 24  1  0
 23 22  1  0
 22 21  2  0
 21 18  1  0
 18 19  1  0
 18 20  1  0
 18 16  1  0
 16 17  2  0
 33 35  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
 16  8  1  0
 27 44  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 14 60  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
  8 56  1  1
  3 52  1  6
  6 53  1  0
  6 54  1  0
  6 55  1  0
  1 50  1  0
  1 51  1  0
 45 92  1  6
 48 93  1  0
 48 94  1  0
 48 95  1  0
 44 91  1  1
 39 87  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 32 79  1  0
 32 80  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 24 75  1  0
 22 71  1  0
 21 70  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
M  END


  Mrv1652309022212182D          

 49 50  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  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  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 39  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0153612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(C[C@]2(OC(C)=O)C(=O)[C@@H](C)\C=C\C(C)(C)C1=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O14/c1-13-17(2)32(43)47-28-27(45-21(6)37)19(4)26(44-20(5)36)25-31(46-22(7)38)34(12,48-23(8)39)16-35(25,49-24(9)40)29(41)18(3)14-15-33(10,11)30(28)42/h13-15,18,25-28,31H,4,16H2,1-3,5-12H3/b15-14+,17-13-/t18-,25-,26-,27-,28-,31+,34+,35+/m0/s1

> <INCHI_KEY>
UKVKACNHLXTJKA-DRQRJLIYSA-N

> <FORMULA>
C35H46O14

> <MOLECULAR_WEIGHT>
690.739

> <EXACT_MASS>
690.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.49758830453868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6S,7S,12S,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
3.627783858666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.505583139590662

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.856751708222852

> <JCHEM_PKA_STRONGEST_BASIC>
-6.212517490105014

> <JCHEM_POLAR_SURFACE_AREA>
191.94

> <JCHEM_REFRACTIVITY>
169.9549

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aS,4R,6S,7S,12S,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.658   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038   0.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.578   0.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.995   1.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.487   2.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.563   0.941   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.904   3.526   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.005   0.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.487   0.053   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.868  -1.439   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.589   1.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.209   2.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.072   0.712   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.452  -0.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.229  -6.504   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.843  -3.864   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.399  -1.576   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.374  -3.637   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.915  -3.144   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.242  -4.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.613  -1.634   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.451  -1.386   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.993   0.084   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.490   0.423   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.446  -0.709   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.032   1.893   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.909  -1.879   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.696  -0.555   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.620   0.547   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.036   2.030   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.961   3.132   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.529   2.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   44                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   27   45                                                  
CONECT   45   44    2   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,3AS,4R,6S,7S,12S,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₄

Average Mass

690.7390 Da

Monoisotopic Mass

690.28876 Da

IUPAC Name

Traditional Name

(2R,3R,3aS,4R,6S,7S,12S,13aR)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-7-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(C[C@]2(OC(C)=O)C(=O)[C@@H](C)\C=C\C(C)(C)C1=O)OC(C)=O

InChI Identifier

InChI=1S/C35H46O14/c1-13-17(2)32(43)47-28-27(45-21(6)37)19(4)26(44-20(5)36)25-31(46-22(7)38)34(12,48-23(8)39)16-35(25,49-24(9)40)29(41)18(3)14-15-33(10,11)30(28)42/h13-15,18,25-28,31H,4,16H2,1-3,5-12H3/b15-14+,17-13-/t18-,25-,26-,27-,28-,31+,34+,35+/m0/s1

InChI Key

UKVKACNHLXTJKA-DRQRJLIYSA-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
Euphorbia paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Fatty acid ester
Alpha-acyloxy ketone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.91	ALOGPS
logP	3.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	191.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	169.95 m³·mol⁻¹	ChemAxon
Polarizability	69.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163063983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate (NP0153612)

MOL for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

PDB for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

Structure for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0153612 ((2r,3r,3as,4r,6s,7s,12s,13ar)-2,3,4,6,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-7-yl (2z)-2-methylbut-2-enoate)