NP-MRD: Showing NP-Card for 26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one (NP0161443)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 19:36:23 UTC

Updated at

2022-09-02 19:36:23 UTC

NP-MRD ID

NP0161443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one

Description

26-Hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]Hexacosa-3(15),4(13),5,7,11,25-hexaen-24-one belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Based on a literature review very few articles have been published on 26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]Hexacosa-3(15),4(13),5,7,11,25-hexaen-24-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221362D          

 32 38  0  0  0  0            999 V2000
   11.4206    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457   -1.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165   -0.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -0.9617    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 61 67  0  0  0  0  0  0  0  0999 V2000
    7.6169    0.8934   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -0.2888   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -1.5778   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.3127   -2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.2206   -2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.0897   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0108   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    0.1349   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.2516   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.3477    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.2890    1.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.1635    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.0643    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -0.0617   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -0.1596   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.4838    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    1.6343    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.7678    2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.8237    0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8301    0.7374    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -0.3566    0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8886   -0.6269    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438    0.2962   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043    0.2810   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.1819   -1.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    0.4518   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    0.9698   -2.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.0514   -0.7919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7726    0.2725   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.3491   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.5647   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -2.8264    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    1.7919   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    0.6855    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589    1.0081   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -1.7114    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -2.4439   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526   -1.4896   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.4112   -3.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.2404   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.0084   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.3368    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.0822    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.2798    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.2158    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.3212    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.7353    3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.6983    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -0.8784    2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    1.9071    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.6782    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.6023    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -1.6671    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   -0.2384    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -0.0216   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.3373   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569   -0.6872   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    1.1593   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.2612   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.5587   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -3.0138    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
 15 14  1  0
 14  6  1  0
  6  5  1  0
  5  4  2  0
  6  7  2  0
  7  8  1  0
  8 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 29  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 21 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  0
 16 18  1  0
 12 13  1  0
  4  2  1  0
  9  8  1  0
 26 28  1  0
 13 14  2  0
 16 10  1  0
 19 28  1  0
 25 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 40  1  0
  4 39  1  0
  7 41  1  0
 11 42  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 20 51  1  0
 20 52  1  0
 19 50  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 13 43  1  0
M  END


  Mrv1652309022221362D          

 32 38  0  0  0  0            999 V2000
   11.4206    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457   -1.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165   -0.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -0.9617    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C=C1C(NC3=C1CC14N=C(O)C5(CCCN5C1=O)CC4C3(C)C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)

> <INCHI_KEY>
VQSGPNFTKPKYOS-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O3

> <MOLECULAR_WEIGHT>
431.536

> <EXACT_MASS>
431.220891806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.655620348438084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.7098237899999993

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.596309921634635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.24731893510997

> <JCHEM_PKA_STRONGEST_BASIC>
0.3617616764541799

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
122.38569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      21.319   1.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.015   0.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.049  -0.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.434   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.908   2.134   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.964   0.917   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.438   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.494  -0.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.958  -0.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.590  -1.697   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.899  -2.509   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      15.075  -1.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.601  -1.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.545  -0.509   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.071  -0.718   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.049  -2.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.728  -3.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.839  -3.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.807  -1.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.186  -1.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.051  -0.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.450  -0.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.665   0.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.932   1.928   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.405   1.326   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.037   1.931   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.411   3.425   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.191   0.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.776   0.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.735   0.832   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.495  -0.553   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.405  -1.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   15                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14    2                                                       
CONECT   16   10   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25   31                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29   30                                             
CONECT   29   28    9                                                       
CONECT   30   28   31                                                       
CONECT   31   30   21   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉N₃O₃

Average Mass

431.5360 Da

Monoisotopic Mass

431.22089 Da

IUPAC Name

26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one

Traditional Name

26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{6,11}.0^{19,23}]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C1)C=C1C(NC3=C1CC14N=C(O)C5(CCCN5C1=O)CC4C3(C)C)=C2

InChI Identifier

InChI=1S/C26H29N3O3/c1-23(2)8-6-14-10-15-16-12-26-19(24(3,4)20(16)27-17(15)11-18(14)32-23)13-25(21(30)28-26)7-5-9-29(25)22(26)31/h6,8,10-11,19,27H,5,7,9,12-13H2,1-4H3,(H,28,30)

InChI Key

VQSGPNFTKPKYOS-UHFFFAOYSA-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 pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Pyrroloquinoline
Carbazole
2,2-dimethyl-1-benzopyran
Isoquinolone
3-alkylindole
1-benzopyran
Benzopyran
Azaspirodecane
Alpha-amino acid or derivatives
Indolizidine
Indole or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
Piperidine
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.01	ALOGPS
logP	3.71	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.39 m³·mol⁻¹	ChemAxon
Polarizability	48.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162814704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one (NP0161443)

MOL for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

3D MOL for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

3D SDF for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

3D-SDF for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

PDB for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

3D PDB for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

SMILES for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

INCHI for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

Structure for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)

3D Structure for NP0161443 (26-hydroxy-9,9,16,16-tetramethyl-10-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²³]hexacosa-3(15),4,6(11),7,12,25-hexaen-24-one)