NP-MRD: Showing NP-Card for (1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0242060)

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Record Information

Version

2.0

Created at

2022-09-07 02:16:39 UTC

Updated at

2022-09-07 02:16:39 UTC

NP-MRD ID

NP0242060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

Description

(1R,2R,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on (1R,2R,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204162D          

 50 57  0  0  1  0            999 V2000
   -0.8981   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    0.8286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6334    1.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1221    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    1.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0604    1.1564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4489    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6177   -0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2169   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    1.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8985    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9644    1.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7994    0.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0121    0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7233    1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3902   -2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9465    2.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    3.0081    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  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  1  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  2  0  0  0  0
  9 30  1  0  0  0  0
 31 30  1  6  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42  2  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
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 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48  9  1  6  0  0  0
  4 48  1  0  0  0  0
 30 49  1  1  0  0  0
  7 49  1  6  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 91 98  0  0  0  0  0  0  0  0999 V2000
   -4.0696    3.6883   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    2.9313   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1006   -0.0329    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350    1.0123    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416    0.9290    3.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1196   -1.2935    3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -1.1744    2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.5165   -0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 58  1  6
 30 75  1  1
 31 76  1  6
 32 77  1  6
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  6
 46 85  1  0
 46 86  1  0
 46 87  1  0
 48 88  1  6
  3 53  1  0
  3 54  1  0
  1 51  1  0
  1 52  1  0
  5 55  1  6
  6 56  1  0
 24 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 14 65  1  6
 13 63  1  0
 13 64  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
M  END


  Mrv1652309072204162D          

 50 57  0  0  1  0            999 V2000
   -0.8981   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    0.8286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6334    1.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1221    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    1.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0604    1.1564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4489    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6177   -0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -0.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2169   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    1.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8985    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9644    1.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7994    0.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0121    0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.3782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4097   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166   -1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9465    2.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    3.0081    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  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  1  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  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  2  0  0  0  0
  9 30  1  0  0  0  0
 31 30  1  6  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42  2  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48  9  1  6  0  0  0
  4 48  1  0  0  0  0
 30 49  1  1  0  0  0
  7 49  1  6  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@@H]2[C@H]3C4([C@H]1[C@H]1[C@@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@@]1(CC5=C)[C@@H]2O)[C@H](OC(C)=O)[C@H](C[C@@]3(C)C=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H41NO10/c1-19-16-38-26-28(50-36(46)23-14-10-7-11-15-23)25(19)29(47-20(2)42)31(38)39-30(27(33(38)44)40(5)32(26)39)37(4,18-41)17-24(34(39)48-21(3)43)49-35(45)22-12-8-6-9-13-22/h6-15,18,24-34,44H,1,16-17H2,2-5H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,37-,38-,39?/m0/s1

> <INCHI_KEY>
UPVSLTRGRHOLGB-WOOWLMDESA-N

> <FORMULA>
C39H41NO10

> <MOLECULAR_WEIGHT>
683.754

> <EXACT_MASS>
683.273046524

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.60648020320332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_LOGP>
2.9073640666666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08400034062441

> <JCHEM_PKA_STRONGEST_BASIC>
9.670252054740727

> <JCHEM_POLAR_SURFACE_AREA>
145.74000000000004

> <JCHEM_REFRACTIVITY>
176.09899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.676  -0.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.181   0.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.649   1.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.450   1.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.049   3.237   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.095   4.445   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.784   3.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.713   2.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.571   1.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.657  -0.138   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.886  -1.471   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.656  -2.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.196  -2.806   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.885  -4.139   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.198  -0.462   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.871  -1.847   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.408  -1.957   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.271  -0.681   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.081  -3.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.617  -3.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.290  -4.837   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.427  -6.112   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.891  -6.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.218  -4.617   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.896   0.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.293   2.404   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.277   3.944   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.616   3.193   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.960   2.441   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.590   2.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.800   2.626   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.492   0.874   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.023   1.152   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.539   2.603   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.459   3.776   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.054   2.881   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.052   1.708   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.567   1.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.084   3.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.086   4.609   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.571   4.331   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.190  -0.706   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.632  -1.327   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.204  -2.756   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.253  -3.967   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.826  -5.397   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.728  -3.748   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.260   0.151   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.633   4.239   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.943   5.615   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31   48                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   30   48                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26                                                       
CONECT   26   25    8   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30    9   31   49                                                  
CONECT   31   30    4   32                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32    2   43                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    9    4                                                  
CONECT   49   30    7   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-Bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1,.0,.0,.0,]octadecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₉H₄₁NO₁₀

Average Mass

683.7540 Da

Monoisotopic Mass

683.27305 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1[C@@H]2[C@H]3C4([C@H]1[C@H]1[C@@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@@]1(CC5=C)[C@@H]2O)[C@H](OC(C)=O)[C@H](C[C@@]3(C)C=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H41NO10/c1-19-16-38-26-28(50-36(46)23-14-10-7-11-15-23)25(19)29(47-20(2)42)31(38)39-30(27(33(38)44)40(5)32(26)39)37(4,18-41)17-24(34(39)48-21(3)43)49-35(45)22-12-8-6-9-13-22/h6-15,18,24-34,44H,1,16-17H2,2-5H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,37-,38-,39?/m0/s1

InChI Key

UPVSLTRGRHOLGB-WOOWLMDESA-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 atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Azaspirodecane
Alkaloid or derivatives
Isoindole or derivatives
Isoindoline
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
N-alkylpyrrolidine
Piperidine
Monocyclic benzene moiety
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
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	2.91	ChemAxon
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	145.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.1 m³·mol⁻¹	ChemAxon
Polarizability	69.61 Å³	ChemAxon
Number of Rings	8	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

163190548

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,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0242060)

MOL for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D MOL for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D SDF for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D-SDF for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

PDB for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D PDB for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

SMILES for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

INCHI for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

Structure for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D Structure for NP0242060 ((1r,2r,4s,5s,7r,8s,9r,11r,12s,13r,14r,17s,18s)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)