NP-MRD: Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+ (NP0036784)

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Record Information

Version

2.0

Created at

2021-06-20 19:52:01 UTC

Updated at

2021-06-30 00:08:37 UTC

NP-MRD ID

NP0036784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+

Provided By

JEOL Database JEOL Logo

Description

(-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+ is found in Aconitum carmichaelii. (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+ was first documented in 2012 (Jiang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121523D          

 79 85  0  0  0  0            999 V2000
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    0.6059    4.0768   -1.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8673    2.3222   -2.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8197    1.2200   -4.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3673    0.5685   -3.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
    0.5223    5.0301   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1210    1.1764    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    2.4247    4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.8834    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.5736    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.1916   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.1376    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.0395   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1064    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
  5  6  1  6
 32 33  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 22 23  2  0
  3  2  1  0
 18 19  1  0
 23 24  1  0
 37 13  1  0
 13 14  1  0
 19 20  2  0
 37 36  1  0
 10 11  1  0
 36 35  1  0
  9  5  1  0
 27 28  1  0
 35 28  1  0
 14 27  1  0
  5 37  1  0
 13 11  1  6
 24 25  2  0
 37 78  1  6
 27 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 16 32  1  0
 11 12  1  0
 28 30  1  0
 30 32  1  0
 25 26  1  0
 28 29  1  1
  5  4  1  0
 27 67  1  6
 35 38  1  0
 17 18  1  0
 26 21  2  0
 33 34  1  0
 13 38  1  0
  2  1  1  0
 21 22  1  0
 14 57  1  6
  4  3  1  0
 30 31  1  0
 38  3  1  0
 16 60  1  1
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 32 71  1  6
 10 53  1  0
 10 54  1  0
  9 51  1  0
  9 52  1  0
 11 55  1  1
 12 56  1  0
  4 44  1  0
  4 45  1  0
 38 79  1  1
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  2 42  1  0
  2 43  1  0
 36 76  1  0
 36 77  1  0
 35 75  1  1
 17 61  1  1
 15 58  1  0
 15 59  1  0
 30 69  1  1
 29 68  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 31 70  1  0
M  END


  Mrv1652306202121523D          

 79 85  0  0  0  0            999 V2000
    0.5223    5.0301   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0768   -1.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6413    2.6615   -1.5364 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8673    2.3222   -2.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0396    0.7920   -2.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4972    0.4885   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8197    1.2200   -4.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.9274   -4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.3210   -3.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    0.5685   -3.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720    0.0138   -2.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9119   -1.4088   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.2816   -0.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2694   -0.5909    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7515   -0.3603    0.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7441   -0.0573    2.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5505   -0.8988    2.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1315   -0.6631    4.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.1838    5.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -1.8372    4.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.8387    6.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.1834    6.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.1165    7.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.2362    8.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.8904    8.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -1.1922    7.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.4476    1.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9842    1.0017    1.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639    0.9367    2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.8441    2.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1328    3.2490    2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.4587    2.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2301    1.9007    3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    2.0994    3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.6228    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4823    0.6482   -0.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6939    0.0299   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3377    1.7619   -0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4457    5.0329   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    4.7660   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    6.0528   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    4.3396   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    4.2571   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.7209   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.8284   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.5852   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.7634   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.2031   -3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -0.1343   -4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.5148   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.8230   -4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.7523   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.6369   -3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.0943   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.4021   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.5661   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -1.6480    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.2854    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.4291    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -0.4023    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.9723    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.0957    5.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.6238    8.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.0023    9.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -1.1665    9.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.7034    7.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1437    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.8612    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.7409    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    3.6922    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    2.0480    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    1.1764    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    2.4247    4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.8834    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.5736    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.1916   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.1376    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.0395   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1064    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
  5  6  1  6  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  2  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 37 13  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  2  0  0  0  0
 37 36  1  0  0  0  0
 10 11  1  0  0  0  0
 36 35  1  0  0  0  0
  9  5  1  0  0  0  0
 27 28  1  0  0  0  0
 35 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 37  1  0  0  0  0
 13 11  1  6  0  0  0
 24 25  2  0  0  0  0
 37 78  1  6  0  0  0
 27 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 16 32  1  0  0  0  0
 11 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  1  0  0  0
  5  4  1  0  0  0  0
 27 67  1  6  0  0  0
 35 38  1  0  0  0  0
 17 18  1  0  0  0  0
 26 21  2  0  0  0  0
 33 34  1  0  0  0  0
 13 38  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
 14 57  1  6  0  0  0
  4  3  1  0  0  0  0
 30 31  1  0  0  0  0
 38  3  1  0  0  0  0
 16 60  1  1  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 32 71  1  6  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 55  1  1  0  0  0
 12 56  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
 38 79  1  1  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 35 75  1  1  0  0  0
 17 61  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 30 69  1  1  0  0  0
 29 68  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 31 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4([H])C([H])([H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@]4(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-21(32)29-18-12-17-23(38-27(34)16-8-6-5-7-9-16)22(18)30(35,26(33)24(17)37-3)19(25(29)31)13-20(28)29/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,28-,29+,30-/m0/s1

> <INCHI_KEY>
NTGKCQGZLZSKEW-RVYTVRQHSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.658

> <EXACT_MASS>
527.288302664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.87472964886309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8S,9S,10R,13S,16R,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8917797563333323

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.09531915560417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.816891062696733

> <JCHEM_PKA_STRONGEST_BASIC>
9.479791969005158

> <JCHEM_POLAR_SURFACE_AREA>
108.69000000000001

> <JCHEM_REFRACTIVITY>
139.20530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8S,9S,10R,13S,16R,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
    0.5223    5.0301   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0768   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.6615   -1.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.3222   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.7920   -2.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4972    0.4885   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    1.2200   -4.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.9274   -4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.3210   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.5685   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0138   -2.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9119   -1.4088   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.2816   -0.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2694   -0.5909    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7515   -0.3603    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -0.0573    2.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5505   -0.8988    2.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1315   -0.6631    4.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.1838    5.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -1.8372    4.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.8387    6.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.1834    6.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.1165    7.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.2362    8.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.8904    8.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -1.1922    7.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.4476    1.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9842    1.0017    1.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639    0.9367    2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.8441    2.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1328    3.2490    2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.4587    2.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2301    1.9007    3.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    2.0994    3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.6228    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4823    0.6482   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.0299   -1.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3377    1.7619   -0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4457    5.0329   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    4.7660   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    6.0528   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    4.3396   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    4.2571   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.7209   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.8284   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.5852   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.7634   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.2031   -3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -0.1343   -4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.5148   -5.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.8230   -4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.7523   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.6369   -3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.0943   -4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.4021   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.5661   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -1.6480    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.2854    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.4291    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -0.4023    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.9723    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.0957    5.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.6238    8.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.0023    9.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -1.1665    9.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.7034    7.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1437    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.8612    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.7409    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    3.6922    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    2.0480    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    1.1764    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    2.4247    4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.8834    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.5736    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.1916   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.1376    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.0395   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1064    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
  5  6  1  6
 32 33  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 22 23  2  0
  3  2  1  0
 18 19  1  0
 23 24  1  0
 37 13  1  0
 13 14  1  0
 19 20  2  0
 37 36  1  0
 10 11  1  0
 36 35  1  0
  9  5  1  0
 27 28  1  0
 35 28  1  0
 14 27  1  0
  5 37  1  0
 13 11  1  6
 24 25  2  0
 37 78  1  6
 27 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 16 32  1  0
 11 12  1  0
 28 30  1  0
 30 32  1  0
 25 26  1  0
 28 29  1  1
  5  4  1  0
 27 67  1  6
 35 38  1  0
 17 18  1  0
 26 21  2  0
 33 34  1  0
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  2  1  1  0
 21 22  1  0
 14 57  1  6
  4  3  1  0
 30 31  1  0
 38  3  1  0
 16 60  1  1
 22 62  1  0
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 24 64  1  0
 25 65  1  0
 26 66  1  0
 32 71  1  6
 10 53  1  0
 10 54  1  0
  9 51  1  0
  9 52  1  0
 11 55  1  1
 12 56  1  0
  4 44  1  0
  4 45  1  0
 38 79  1  1
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  2 42  1  0
  2 43  1  0
 36 76  1  0
 36 77  1  0
 35 75  1  1
 17 61  1  1
 15 58  1  0
 15 59  1  0
 30 69  1  1
 29 68  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 31 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.522   5.030  -2.320  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.606   4.077  -1.133  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.641   2.662  -1.536  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.867   2.322  -2.290  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.040   0.792  -2.536  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.497   0.489  -2.978  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.820   1.220  -4.163  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.133   0.927  -4.622  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.103   0.321  -3.676  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.367   0.569  -3.390  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.772   0.014  -2.030  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.912  -1.409  -2.181  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.199   0.282  -0.838  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.269  -0.591   0.400  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.752  -0.360   0.809  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.744  -0.057   2.317  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.551  -0.899   2.772  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.132  -0.663   4.111  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.923  -1.184   5.080  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.938  -1.837   4.901  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.385  -0.839   6.423  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.842  -0.183   6.595  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.303   0.117   7.880  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.544  -0.236   8.995  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.677  -0.890   8.832  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.141  -1.192   7.550  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.499  -0.448   1.741  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.984   1.002   1.974  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.164   0.937   2.818  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.052   1.844   2.771  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.133   3.249   2.535  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.534   1.459   2.555  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.230   1.901   3.741  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.625   2.099   3.540  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.477   1.623   0.640  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.482   0.648  -0.035  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.694   0.030  -1.216  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.338   1.762  -0.400  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.446   5.033  -2.907  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.310   4.766  -2.981  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.357   6.053  -1.966  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.473   4.340  -0.516  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.287   4.257  -0.521  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.746   2.721  -1.767  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.842   2.828  -3.263  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.610  -0.585  -3.175  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.219   0.763  -2.203  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.874   1.203  -3.865  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.224  -0.134  -4.870  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.321   1.515  -5.525  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.356   0.823  -4.618  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.256  -0.752  -3.851  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.595   1.637  -3.456  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.957   0.094  -4.185  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.770   0.402  -1.803  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.563  -1.566  -2.887  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.175  -1.648   0.112  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.313  -1.285   0.625  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.260   0.429   0.250  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.671  -0.402   2.783  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.747  -1.972   2.637  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.453   0.096   5.739  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.256   0.624   8.009  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.905  -0.002   9.994  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.268  -1.167   9.701  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.094  -1.703   7.431  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.345  -1.144   1.786  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.415   1.861   3.005  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.173   1.741   3.841  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.516   3.692   3.115  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.940   2.048   1.726  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.121   1.176   3.230  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.062   2.425   4.488  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.793   2.883   2.795  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.981   2.574   0.846  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.381   1.192  -0.335  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.850  -0.138   0.632  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.911  -1.040  -1.321  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.595   2.106   0.047  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    2    4   38                                                  
CONECT    4    5    3   44   45                                             
CONECT    5    6    9   37    4                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8                                                       
CONECT    8    7   48   49   50                                             
CONECT    9   10    5   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   13   12   55                                             
CONECT   12   11   56                                                       
CONECT   13   37   14   11   38                                             
CONECT   14   13   27   15   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   17   15   32   60                                             
CONECT   17   27   16   18   61                                             
CONECT   18   19   17                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   19   26   22                                                  
CONECT   22   23   21   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   21   66                                                  
CONECT   27   28   14   17   67                                             
CONECT   28   27   35   30   29                                             
CONECT   29   28   68                                                       
CONECT   30   28   32   31   69                                             
CONECT   31   30   70                                                       
CONECT   32   33   16   30   71                                             
CONECT   33   32   34                                                       
CONECT   34   33   72   73   74                                             
CONECT   35   36   28   38   75                                             
CONECT   36   37   35   76   77                                             
CONECT   37   13   36    5   78                                             
CONECT   38   35   13    3   79                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

RDKit          3D

79 85  0  0  0  0  0  0  0  0999 V2000
    0.5223    5.0301   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    4.0768   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.6615   -1.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.3222   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.7920   -2.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4972    0.4885   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    1.2200   -4.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.9274   -4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.3210   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.5685   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0138   -2.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9119   -1.4088   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    0.2816   -0.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2694   -0.5909    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7515   -0.3603    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₇

Average Mass

527.6580 Da

Monoisotopic Mass

527.28830 Da

IUPAC Name

(1S,2R,3R,4S,5S,6R,7S,8S,9S,10R,13S,16R,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,6R,7S,8S,9S,10R,13S,16R,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4([H])C([H])([H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@]4(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-21(32)29-18-12-17-23(38-27(34)16-8-6-5-7-9-16)22(18)30(35,26(33)24(17)37-3)19(25(29)31)13-20(28)29/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,28-,29+,30-/m0/s1

InChI Key

NTGKCQGZLZSKEW-RVYTVRQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum carmichaelii	JEOL database	Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012)

Chemical Taxonomy

Classification

Not classified

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	1.4	ALOGPS
logP	0.89	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.21 m³·mol⁻¹	ChemAxon
Polarizability	57.87 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

Not Available

References

General References

Jiang, B., et al. (2012). Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012). J. Nat. Prod..

Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+ (NP0036784)

MOL for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

3D MOL for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

3D SDF for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

3D-SDF for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

PDB for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

3D PDB for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

SMILES for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

INCHI for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

Structure for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)

3D Structure for NP0036784 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-16be+)