NP-MRD: Showing NP-Card for (3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone (NP0308326)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:01:49 UTC

Updated at

2022-09-11 02:01:49 UTC

NP-MRD ID

NP0308326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

Description

Based on a literature review very few articles have been published on (3R,6S,12R,15R,18S,24S,27R,28S,31S)-5,30-dihydroxy-13,24,27-trimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15,28-tris(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204012D          

 63 67  0  0  1  0            999 V2000
    9.5456    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4773   -1.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -2.8389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1882   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8556   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757   -3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508   -4.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729   -5.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4575   -5.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6290   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0706   -4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2529   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4245   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8114   -6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267   -6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   -6.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957   -6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605   -7.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283   -7.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6542   -7.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121   -8.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4130   -8.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612   -7.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -8.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -7.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5191   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -7.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -7.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -6.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0673   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -5.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -4.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -3.6235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4848   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -2.8389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1233   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311   -1.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -0.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0586   -0.1564    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 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
 28 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  6  0  0  0
M  END

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
    0.1948    7.1043   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    5.8366   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    6.0027   -2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    4.6239   -0.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0072    3.5223   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.5838   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    1.5889   -2.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    2.5713   -0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125    3.1152   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    2.8549    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.0072    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    1.3643    0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.0267    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.6173    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.8060   -0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1745   -1.7358   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6487   -2.6514    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -0.8460    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -1.5702    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -1.9635    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -2.6459    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -2.9365    2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   -2.5542    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -1.8743    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.4133   -1.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -1.9467   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -2.2191   -3.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -2.4368   -2.1734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6744   -2.0428   -3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.5223   -3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.4003   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.7623   -1.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -2.2864    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -1.4976    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -3.7405    0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2301   -3.9333    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -3.1681    2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -5.3732    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -4.2171    0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -5.6793    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -3.4482    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -3.7895    1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -2.2509   -0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1146   -2.7353   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962   -3.4158   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   -3.7082   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -1.3735    0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -0.1191    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    0.1486    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    1.0111    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7204    1.2010   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    2.5954   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    3.1148    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    2.3330    1.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    2.7132    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    3.1950    3.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    2.6584    1.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7637    2.3702    3.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    4.0103    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    4.5116    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    5.0442    1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    4.4868   -0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5977    3.3273   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    7.1222   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    7.2862   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    7.9908   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    5.5757   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    5.9732   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    7.0068   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    5.2080   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    4.9622   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.8402   -3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    3.2627    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    2.5910   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    4.1946   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    2.2541    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.8005    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.3022    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    2.6542    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.1301   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -2.2565   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -3.2123    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -3.4483    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -2.1588    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -0.1284    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.2110   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.7679   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3902   -2.9632    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.4718    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675   -2.8020    4.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -1.6095    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -3.0680   -4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -3.5391   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.4858   -3.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2846   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.1309   -3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -0.0353   -3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -0.0304   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.2800   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -4.3696   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -3.5317    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.2063    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -3.7166    3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -2.9081    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -5.9514    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -5.4623    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -5.8719    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -6.0259    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -6.1978    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -5.9713   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -1.8298   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886   -1.8785   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -2.7735    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925   -3.4318   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456   -4.4504    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -3.4113   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.7982   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -4.7151   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790    0.9550    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.2936   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.4570   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    3.2682   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    2.4239   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906    2.6494    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    4.1711    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    1.9377    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.6773    4.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.2819    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    2.8935    3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    5.4040   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    3.5662   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    3.3349   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.3746   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 46  1  0
 44 43  1  0
 43 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 62  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
 41 43  1  0
 24 19  1  0
 54 50  1  0
 12  8  1  0
 32 28  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 44112  1  0
 46116  1  0
 46117  1  0
 46118  1  0
 43111  1  6
 50119  1  6
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 57126  1  6
 58127  1  0
 58128  1  0
 58129  1  0
 62130  1  6
 63131  1  0
 63132  1  0
 63133  1  0
  4 71  1  1
  7 72  1  0
  8 73  1  1
  9 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 15 80  1  6
 27 92  1  0
 28 93  1  1
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 35100  1  6
 36101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 40108  1  0
 40109  1  0
 40110  1  0
 16 81  1  6
 17 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
 18 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
  2 67  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
M  END


  Mrv1652309112204012D          

 63 67  0  0  1  0            999 V2000
    9.5456    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -1.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4773   -1.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207   -2.8389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1882   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8556   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757   -3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508   -4.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729   -5.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4575   -5.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6290   -6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0706   -4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683   -4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2529   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4245   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8114   -6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267   -6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   -6.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957   -6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605   -7.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283   -7.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6542   -7.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121   -8.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4130   -8.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612   -7.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -8.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -7.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5191   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -7.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -7.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -6.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0673   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -5.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -4.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -3.6235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4848   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -2.8389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1233   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3311   -1.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -0.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0586   -0.1564    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 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
 28 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0308326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O)[C@H](C)CC1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36+,37-,38-,39-/m1/s1

> <INCHI_KEY>
JXOFEBNJOOEXJY-POGAXLFXSA-N

> <FORMULA>
C47H70N6O10

> <MOLECULAR_WEIGHT>
879.109

> <EXACT_MASS>
878.515342478

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.85303202089693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12R,15R,18S,24S,31S)-5,30-dihydroxy-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tris(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

> <JCHEM_LOGP>
4.936275569430059

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.4065439858795585

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.831345043588801

> <JCHEM_PKA_STRONGEST_BASIC>
5.077929430577166

> <JCHEM_POLAR_SURFACE_AREA>
199.01999999999995

> <JCHEM_REFRACTIVITY>
233.36420000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12R,15R,18S,24S,31S)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

> <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      17.818   0.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.775  -0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.298  -0.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.208  -2.203   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      19.558  -2.945   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      20.680  -3.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.867  -3.017   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.505  -5.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.751  -4.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.997  -5.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.521  -6.764   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.981  -6.764   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      22.078  -8.301   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.615  -8.398   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.789  -9.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.254 -10.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.574 -11.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.398  -9.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.863  -9.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.007  -8.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.472  -9.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.792 -10.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.648 -11.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.183 -11.241   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      21.134 -11.207   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      20.152 -12.394   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.206 -13.516   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.906 -13.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.888 -14.485   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.063 -15.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.571 -15.403   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      17.474 -13.866   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      15.946 -14.059   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.946 -15.599   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.419 -13.866   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.036 -15.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.552 -15.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.136 -16.435   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      12.987 -13.299   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      12.245 -14.648   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.741 -12.394   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.687 -13.516   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.759 -11.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.459 -12.032   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.094 -11.319   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.523 -13.571   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.103  -9.814   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.815  -8.301   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.278  -8.398   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.912  -6.764   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.372  -6.764   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.896  -5.299   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.142  -4.394   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      10.388  -5.299   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      11.213  -3.999   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.026  -3.017   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.335  -2.945   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.430  -1.699   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.685  -2.203   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.176  -1.820   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.983  -0.292   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.716  -1.820   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.909  -0.292   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   62                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    4   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₀N₆O₁₀

Average Mass

879.1090 Da

Monoisotopic Mass

878.51534 Da

IUPAC Name

(6S,12R,15R,18S,24S,31S)-5,30-dihydroxy-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tris(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

Traditional Name

(6S,12R,15R,18S,24S,31S)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0^{6,10}.0^{18,22}]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@H](C)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O)[C@H](C)CC1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36+,37-,38-,39-/m1/s1

InChI Key

JXOFEBNJOOEXJY-POGAXLFXSA-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

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	4.94	ChemAxon
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	5.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	199.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	233.36 m³·mol⁻¹	ChemAxon
Polarizability	94.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

163056395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone (NP0308326)

MOL for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D MOL for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D SDF for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D-SDF for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

PDB for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D PDB for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

SMILES for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

INCHI for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

Structure for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D Structure for NP0308326 ((3r,6s,12r,15r,18s,24s,27r,28s,31s)-5,30-dihydroxy-12,15,28-triisopropyl-13,24,27-trimethyl-3-[(2r)-1-phenylpropan-2-yl]-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)