NP-MRD: Showing NP-Card for (1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate (NP0147266)

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Record Information

Version

2.0

Created at

2022-09-02 02:50:05 UTC

Updated at

2022-09-02 02:50:05 UTC

NP-MRD ID

NP0147266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate

Description

Melianolide belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate is found in Melia azedarach. Based on a literature review very few articles have been published on Melianolide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204502D          

 46 52  0  0  1  0            999 V2000
    4.2942   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1458    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9056    2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1626    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7484    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    1.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4895    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    0.0745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7823    0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1528    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4494    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    2.2382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1604    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    1.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5003    0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.6332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0600    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    3.0076    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
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 32 33  1  0  0  0  0
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 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 35 41  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  1  0  0  0
 25 42  1  1  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
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    4.7225    3.9227    2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    3.0713    2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.2121    3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    2.0342    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.9468    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    1.1371    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.1325    0.3018 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8294   -1.2548    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9070   -1.0239   -1.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712   -2.0544   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.3292   -1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0883    1.3069   -2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.7033   -0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003    2.1559    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    2.2470    0.9163 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1679    0.0799    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2946    1.5866    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626    2.5714    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    2.1413    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 71  1  0
 20 67  1  6
 21 68  1  0
M  END


  Mrv1652309022204502D          

 46 52  0  0  1  0            999 V2000
    4.2942   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1458    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    2.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9056    2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1626    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7484    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    1.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4895    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    0.0745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7823    0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1528    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4494    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    2.2382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    3.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    1.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5003    0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.6332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0600    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    3.0076    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 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
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 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
 35 41  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  1  0  0  0
 25 42  1  1  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0147266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3C2[C@@]1(C)[C@H]1C[C@@H]2O[C@H]4C[C@@H](C5=COC=C5)[C@](C)(OC(C)=O)[C@]4(O2)[C@]1(C)[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-9-17(2)30(39)44-24-14-23(42-18(3)36)31(5)16-41-27-28(31)32(24,6)22-13-26-43-25-12-21(20-10-11-40-15-20)34(8,45-19(4)37)35(25,46-26)33(22,7)29(27)38/h9-11,15,21-29,38H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,26+,27+,28?,29+,31+,32-,33-,34-,35+/m0/s1

> <INCHI_KEY>
AKWPIYLLGRJFDT-CMZJQPGASA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.45029981932102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1^{4,10}.0^{2,11}.0^{6,10}.0^{16,20}]henicosan-19-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.147866628666664

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645403297024501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8313406199227296

> <JCHEM_POLAR_SURFACE_AREA>
139.96

> <JCHEM_REFRACTIVITY>
160.52740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1^{4,10}.0^{2,11}.0^{6,10}.0^{16,20}]henicosan-19-yl (2E)-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       8.016  -4.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.073  -3.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.434  -2.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.738  -3.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.491  -0.825   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.853  -0.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.187  -0.006   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.244   1.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.605   2.253   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.663   3.792   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.024   4.512   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.328   3.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.689   4.413   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.271   2.154   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.358   4.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.637   5.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.094   6.128   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.570   6.346   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.892   4.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.997   3.891   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.940   2.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   0.836   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.140   1.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.647   0.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.065   0.139   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.460   0.176   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.006   1.749   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.285   2.600   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.127   4.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.839   5.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.377   5.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.925   6.657   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.725   7.622   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.436   6.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.680   4.178   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.150   4.635   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.407   5.694   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.584   6.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.312   8.203   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.033   6.165   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.330   2.741   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.801   1.506   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.034   3.049   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.845   4.577   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.410   4.542   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.305   5.614   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
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   20                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   29   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   27   42   43                                             
CONECT   42   41   25                                                       
CONECT   43   41   23   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   19   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₁

Average Mass

642.7420 Da

Monoisotopic Mass

642.30401 Da

IUPAC Name

(1R,2R,4R,6S,8S,9S,10S,11S,12S,13R,16R,17R,19S)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1^{4,10}.0^{2,11}.0^{6,10}.0^{16,20}]henicosan-19-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3C2[C@@]1(C)[C@H]1C[C@@H]2O[C@H]4C[C@@H](C5=COC=C5)[C@](C)(OC(C)=O)[C@]4(O2)[C@]1(C)[C@@H]3O

InChI Identifier

InChI=1S/C35H46O11/c1-9-17(2)30(39)44-24-14-23(42-18(3)36)31(5)16-41-27-28(31)32(24,6)22-13-26-43-25-12-21(20-10-11-40-15-20)34(8,45-19(4)37)35(25,46-26)33(22,7)29(27)38/h9-11,15,21-29,38H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23+,24-,25-,26+,27+,28?,29+,31+,32-,33-,34-,35+/m0/s1

InChI Key

AKWPIYLLGRJFDT-CMZJQPGASA-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Monoterpenoid
Aromatic monoterpenoid
Tricarboxylic acid or derivatives
Oxepane
Fatty acid ester
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Furan
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.31	ALOGPS
logP	3.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.53 m³·mol⁻¹	ChemAxon
Polarizability	66.45 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

C00058603

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

101989184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate (NP0147266)

MOL for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

PDB for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

Structure for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0147266 ((1r,2r,4r,6s,8s,9s,10s,11s,12s,13r,16r,17r,19s)-9,17-bis(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.1⁴,¹⁰.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]henicosan-19-yl (2e)-2-methylbut-2-enoate)