NP-MRD: Showing NP-Card for (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate (NP0199665)

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Record Information

Version

2.0

Created at

2022-09-04 18:21:01 UTC

Updated at

2022-09-04 18:21:01 UTC

NP-MRD ID

NP0199665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate

Description

(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-11-yl benzoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review very few articles have been published on (1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-11-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220212D          

 47 53  0  0  1  0            999 V2000
    4.5642    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8440    0.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3534    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3202    2.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1433    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    3.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3539    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0460   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -3.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2601   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0282    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.9581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8314    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
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 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 32  1  1  0  0  0
 35 47  1  0  0  0  0
M  END

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
    3.1655   -3.2140    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -2.8224    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.3999   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -1.8388    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.3163   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3054   -1.8987   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -1.0421   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5331    1.5765   -1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    1.3954   -2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.1533   -0.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0010    0.8113    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.2464   -1.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932    2.1350   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    3.5004   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4372    5.1210    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1359   -2.3363    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 80  1  0
 36 81  1  0
 37 82  1  1
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 22 70  1  6
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  1
 15 63  1  0
 15 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
M  END


  Mrv1652309042220212D          

 47 53  0  0  1  0            999 V2000
    4.5642    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8440    0.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3534    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3202    2.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1433    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    3.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3539    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0460   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -3.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2601   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0282    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.9581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8314    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 32  1  1  0  0  0
 35 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H]2[C@]3(C)[C@H]4[C@@H](OC[C@]4(C)[C@H](O)C[C@@H]3OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]2(C)C2=CC[C@@H]([C@H]3COC(=O)C3)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O10/c1-19(38)45-27-15-25-36(5,24-13-12-23(35(24,27)4)22-14-29(41)43-17-22)32(47-33(42)21-10-8-7-9-11-21)30-31-34(3,18-44-30)26(40)16-28(37(25,31)6)46-20(2)39/h7-11,13,22-23,25-28,30-32,40H,12,14-18H2,1-6H3/t22-,23+,25+,26-,27+,28+,30-,31+,32-,34-,35+,36+,37+/m1/s1

> <INCHI_KEY>
WQTCOYZGFHLZHE-XQZXTLLLSA-N

> <FORMULA>
C37H46O10

> <MOLECULAR_WEIGHT>
650.765

> <EXACT_MASS>
650.309097681

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.47566327742352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate

> <JCHEM_LOGP>
3.0169952096666677

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5410073844903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9995633700239424

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
167.81160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.520   8.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.946   7.085   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.422   6.867   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.897   5.873   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.323   4.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.799   4.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.225   2.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176   1.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.126   0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.700   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882   0.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.186   1.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.810   3.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.798   4.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.334   4.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.908   5.635   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.726   6.623   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.830   8.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.422   5.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.274   3.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.994   4.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.602   0.157   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.553  -1.055   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.979  -2.484   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.454  -2.701   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.929  -3.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.454  -3.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.405  -4.689   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.831  -6.118   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.306  -6.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.356  -5.124   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.077  -0.061   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.219  -1.339   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.738  -0.918   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.680   0.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.298  -0.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.499   1.608   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.053   1.078   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.763   3.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.209   3.655   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.419   5.181   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.202   6.125   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.776   5.544   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.412   7.651   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.700   2.580   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.068   4.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.126   1.151   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   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10   22                                             
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14                                                       
CONECT   20   13   10    5   21                                             
CONECT   21   20                                                            
CONECT   22    8   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   22   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   47                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40    7   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   32   35                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-Bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0,.0,.0,]nonadec-8-en-11-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₀

Average Mass

650.7650 Da

Monoisotopic Mass

650.30910 Da

IUPAC Name

(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@]3(C)[C@H]4[C@@H](OC[C@]4(C)[C@H](O)C[C@@H]3OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]2(C)C2=CC[C@@H]([C@H]3COC(=O)C3)[C@]12C

InChI Identifier

InChI=1S/C37H46O10/c1-19(38)45-27-15-25-36(5,24-13-12-23(35(24,27)4)22-14-29(41)43-17-22)32(47-33(42)21-10-8-7-9-11-21)30-31-34(3,18-44-30)26(40)16-28(37(25,31)6)46-20(2)39/h7-11,13,22-23,25-28,30-32,40H,12,14-18H2,1-6H3/t22-,23+,25+,26-,27+,28+,30-,31+,32-,34-,35+,36+,37+/m1/s1

InChI Key

WQTCOYZGFHLZHE-XQZXTLLLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Steroid ester
Steroid
Tetracarboxylic acid or derivatives
Naphthofuran
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
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	3.02	ChemAxon
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.81 m³·mol⁻¹	ChemAxon
Polarizability	68.48 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

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

162967200

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,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate (NP0199665)

MOL for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

3D MOL for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

3D SDF for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

3D-SDF for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

PDB for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

3D PDB for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

SMILES for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

INCHI for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

Structure for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)

3D Structure for NP0199665 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,18-bis(acetyloxy)-16-hydroxy-1,5,10,15-tetramethyl-6-[(3s)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-11-yl benzoate)