NP-MRD: Showing NP-Card for 10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0278261)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 03:13:29 UTC

Updated at

2022-09-09 03:13:29 UTC

NP-MRD ID

NP0278261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

10-[(3-Chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 10-[(3-Chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518592D          

 45 48  0  0  0  0            999 V2000
    6.0177   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 Cl  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  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
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  2  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    8.4068   -2.4915    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -1.9143    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -0.8961    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -0.4297    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    0.5769    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.1704   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    2.2509   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.7485   -0.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3718    2.9109   -0.9400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    3.1085   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    4.1583   -2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    2.2927   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.8868   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.1928    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    1.6724    0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0795    2.5692    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    2.2989    0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0921    1.0925    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.0410   -0.6853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7134    2.7647   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8904    2.1446   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0702    2.8885   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612    4.2402   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894    4.8740   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7081    4.1275   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.3715    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.7694    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.0210    1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -2.1001    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6951   -2.8843    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -4.2243    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -4.9527    2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -5.1322    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -1.9742   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -2.5795   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.5289   -1.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -2.1109   -0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2244   -3.0940   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.7657   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.5222   -1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    0.7968   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.1383   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    0.7153   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.3021   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.8827   -2.1141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1782   -3.3052    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -2.8638    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839   -1.7352    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -0.8898    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    0.9463    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    2.9145   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    2.8959    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.2568    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    3.7144   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.9635   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.2530   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    3.2817    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.8045    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    2.0141    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    2.5065   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    3.6358    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    2.9014    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    1.8430   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8773    1.0767   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9612    2.3628    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0033    4.7584   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9113    5.9376   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302    4.6998   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -2.7077    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -2.2684    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -3.0555    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -4.1269    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.5159    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -6.0404    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -4.8537    3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -4.6450   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -6.0081    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -5.5640    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -1.9951    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -3.1672   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -2.7146   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -4.0781   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.5510   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.0417   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.3467   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    1.1671   -2.0604 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 41  8  1  0
 19 17  1  0
 25 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
  9 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 17 62  1  1
 19 63  1  6
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 29 69  1  6
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 43 86  1  0
M  END


  Mrv1533004171518592D          

 45 48  0  0  0  0            999 V2000
    6.0177   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 Cl  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  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
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  2  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2NC(=O)C=CCC(CC3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)

> <INCHI_KEY>
AQLHQIPWEIVGRR-UHFFFAOYSA-N

> <FORMULA>
C34H41ClN2O8

> <MOLECULAR_WEIGHT>
641.16

> <EXACT_MASS>
640.255144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99846461309664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.024825393999999

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.806321961606237

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572313109182987

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4688997098383382

> <JCHEM_POLAR_SURFACE_AREA>
132.56

> <JCHEM_REFRACTIVITY>
167.84850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      11.233  -2.516   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.899  -1.746   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.899  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.899   2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.899   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.566   5.184   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.566   3.644   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.232   2.874   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.898   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.898   5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565   5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   5.184   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.461   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.127   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.540   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.231   8.264   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.231   9.804   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.897  10.574   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.565  10.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.565  12.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.231  12.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897  12.114   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.231  14.424   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.898   9.804   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.232  10.574   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.232  12.114   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.566   9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.899  10.574   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.566   8.264   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.899   7.494   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.899   5.954   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.233   5.184   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.233   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.233   0.564   0.000  0.00  0.00           C+0
HETATM   45 Cl   UNK     0      12.567  -0.206   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   15   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    8   42                                                  
CONECT   42   41                                                            
CONECT   43    6   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁ClN₂O₈

Average Mass

641.1600 Da

Monoisotopic Mass

640.25514 Da

IUPAC Name

10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Traditional Name

10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2NC(=O)C=CCC(CC3OC3C3=CC=CC=C3)OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C=C1Cl

InChI Identifier

InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)

InChI Key

AQLHQIPWEIVGRR-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.36	ALOGPS
logP	5.02	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.85 m³·mol⁻¹	ChemAxon
Polarizability	68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73836066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0278261)

MOL for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0278261 (10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(3-phenyloxiran-2-yl)methyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)