NP-MRD: Showing NP-Card for (1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol (NP0319990)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 21:18:48 UTC

Updated at

2022-09-11 21:18:48 UTC

NP-MRD ID

NP0319990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223182D          

 46 52  0  0  1  0            999 V2000
    0.9906   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    4.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7348    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0495    0.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    4.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 20 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
   -1.0684   -2.4065    3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -1.6636    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.7665    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.6302    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -2.7905    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -2.1020   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.2318   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.0435    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.2370    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.1854   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.2381   -1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -1.1174   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.5298   -3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.1319   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.3335   -3.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    0.0450   -4.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.9806   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    1.4207   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    1.0591    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.8309    1.5160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8544    2.0308    2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.3833    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    2.9872    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.2504   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.8601   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    3.0758   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    3.6767   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    2.2517    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.0389    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.6467    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.2660    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.2507    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    0.5921   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.9441   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    2.4363   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    3.8272   -0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -1.7271   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -2.4352   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6840   -3.8324   -0.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -4.3735   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -4.5825    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -3.7543    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.3610    2.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.0606    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.8367    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415    2.2779    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -2.1634    4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -2.1728    4.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -3.5130    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -3.1989    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.6295   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.2494   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.3454   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.1435   -4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -0.5699   -5.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.1113   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -0.0987   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    1.2795   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    2.9338    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.2009    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.9032    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.2902    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    3.7076   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    3.8653   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    4.6731   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    3.0651   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.6490    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.3450    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.1867   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510    2.6074   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    4.4269   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.2435    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -1.8119   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -2.1666   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -3.6338   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -4.9469   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -5.1615   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -5.2059    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -5.2640    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -4.4684    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.3087    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.2896    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -0.5525    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.5344    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    0.9784    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    2.6557    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.3308    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    2.1716   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 20 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  8  3  1  0
 19 10  1  0
 29 22  1  0
 35 30  1  0
 42  5  1  0
 38  6  1  0
 46 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  6
 21 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 31 68  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  6
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 42 80  1  0
 42 81  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
M  END


  Mrv1652309112223182D          

 46 52  0  0  1  0            999 V2000
    0.9906   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    4.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7348    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    4.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0495    0.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    4.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 20 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(OC)C(=C1)C1=CC(C[C@H]3N(C)CC2)=CC=C1O)N(C)CC4

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1

> <INCHI_KEY>
HIQZXOFBXJICTD-IDCGIGBZSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76601114624545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol

> <JCHEM_LOGP>
6.106190404750827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746712995951938

> <JCHEM_PKA_STRONGEST_BASIC>
8.502420794665527

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
180.99089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.849  -0.928   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.369   0.522   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.884   0.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.880  -0.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.395  -0.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.915   1.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.919   2.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.404   2.246   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.188   3.537   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.824   5.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.643   4.045   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.908   2.528   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.727   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.197   4.574   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.985   3.586   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.431   4.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.068   6.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.113   7.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.559   6.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.740   7.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.105   8.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.601   9.143   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.130  10.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.647  10.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.635   9.673   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.152   9.938   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.681  11.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.106   8.227   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.589   7.962   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.347   6.862   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.634   5.497   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.460   4.197   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.998   4.262   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.711   5.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.886   6.927   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.599   8.292   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.674   2.529   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.430   1.620   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.426   0.445   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      10.941   0.719   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.906  -1.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.391  -1.279   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.475   9.055   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.656  10.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.029   9.584   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.848   8.596   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28   22                                                       
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37    6   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    5                                                       
CONECT   43   20   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   18                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7620 Da

Monoisotopic Mass

622.30429 Da

IUPAC Name

(1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(OC)C(=C1)C1=CC(C[C@H]3N(C)CC2)=CC=C1O)N(C)CC4

InChI Identifier

InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1

InChI Key

HIQZXOFBXJICTD-IDCGIGBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoxandra cuspidata	LOTUS Database	35616633

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	6.11	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	180.99 m³·mol⁻¹	ChemAxon
Polarizability	68.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol (NP0319990)

MOL for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

3D MOL for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

3D SDF for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

3D-SDF for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

PDB for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

3D PDB for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

SMILES for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

INCHI for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

Structure for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)

3D Structure for NP0319990 ((1r,14s)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1³,⁷.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]pentatriaconta-3,5,7(35),8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaen-6-ol)