NP-MRD: Showing NP-Card for Ansalactam D (NP0015371)

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Record Information

Version

1.0

Created at

2021-01-06 00:33:55 UTC

Updated at

2021-07-15 17:19:46 UTC

NP-MRD ID

NP0015371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansalactam D

Provided By

NPAtlas

Description

Ansalactam D is found in Streptomyces sp. It was first documented in 2016 (PMID: 27120128). Based on a literature review very few articles have been published on (3Z,5R,6Z,9S,10S,11R,14S)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]Pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 79 84  0  0  0  0            999 V2000
   -1.3671   -4.4249   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -3.1253   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4706   -3.0791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.2278    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0214    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8553    3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0296    1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447    1.0693    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0611    0.6057    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7794    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.1948    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0151    0.9446    1.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9054    1.1013   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0260   -1.8827    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -1.1171    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8900   -0.9677    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -1.1564    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -1.3671   -4.4249   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6837   -2.2278    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0214    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2447    1.0693    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0611    0.6057    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7794    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.1948    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9054    1.1013   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0055   -0.1100   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.4116   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.0420   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.4255   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    3.3391   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.6154   -4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    4.9785   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    3.4866   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    3.8152   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 15 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 27  2  1  0
 38 31  1  0
 13  9  1  0
 24 15  1  0
 39 10  1  0
 38 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  6
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  6
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 21 63  1  6
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
M  END


  Mrv1652307042107103D          

 79 84  0  0  0  0            999 V2000
   -1.3671   -4.4249   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -3.1253   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -3.0920   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.3208   -0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -3.0791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.2278    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0214    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8553    3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0296    1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447    1.0693    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0611    0.6057    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7794    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.1948    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0151    0.9446    1.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9054    1.1013   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1055    1.7911    0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.2466   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.9601   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.2020   -0.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3281   -0.8062    0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7717   -0.6322    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9764   -1.3711    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    0.7497    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.2305   -0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0084   -0.6130   -1.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9203   -0.1262   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.0463   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.3586   -3.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.9764   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    2.4500   -1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3426   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    3.0468   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.3888   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    4.1523   -3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    2.9984   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.2946   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    2.2973   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.9585   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    1.8400    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    2.0645    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.4759   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -4.4613   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -5.3096   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -3.6508    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.3369   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.3917   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -3.4276   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -3.9725   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -3.1552    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.1361    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.0387    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.6272    4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -0.3092    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    1.2032    3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.7630    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.4950    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.5561    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.1193    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    2.5090    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.7140   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.2239    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.8827    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -1.1171    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -2.4553    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.9677    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -1.1564    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    0.7891    2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895    1.1388    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.5102    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.9868    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.1100   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.4116   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.0420   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.4255   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    3.3391   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.6154   -4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    4.9785   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    3.4866   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    3.8152   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  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  2  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 27  2  1  0  0  0  0
 38 31  1  0  0  0  0
 13  9  1  0  0  0  0
 24 15  1  0  0  0  0
 39 10  1  0  0  0  0
 38 13  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  6  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  6  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  6  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  1  0  0  0
 25 71  1  6  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=O)[C@@]34N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@@]([H])(C(=O)\C(=C([H])/[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]3([H])[C@@]5(O[C@]3(C2=C1C5=O)C4([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10-,18-11-/t15-,19-,21+,23+,27+,31-,32-,33-/m0/s1

> <INCHI_KEY>
TWPQEZUPODYQBS-IHQGJQHCSA-N

> <FORMULA>
C33H39NO6

> <MOLECULAR_WEIGHT>
545.676

> <EXACT_MASS>
545.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.65221265957562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3Z,5R,6Z,9S,10R,11R,14S,22S)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16,18,20(25)-pentaene-8,12,15,21-tetrone

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.588421928000002

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.189399844659865

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.087342237165405

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37712179107624977

> <JCHEM_POLAR_SURFACE_AREA>
109.77000000000001

> <JCHEM_REFRACTIVITY>
153.1431

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3Z,5R,6Z,9S,10R,11R,14S,22S)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16,18,20(25)-pentaene-8,12,15,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -1.3671   -4.4249   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -3.1253   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -3.0920   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.3208   -0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -3.0791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.2278    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0214    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8553    3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0296    1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447    1.0693    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0611    0.6057    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7794    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.1948    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0151    0.9446    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.1013   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1055    1.7911    0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.2466   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.9601   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.2020   -0.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3281   -0.8062    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.6322    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9764   -1.3711    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    0.7497    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.2305   -0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0084   -0.6130   -1.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9203   -0.1262   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.0463   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.3586   -3.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.9764   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    2.4500   -1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3426   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    3.0468   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.3888   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    4.1523   -3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    2.9984   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.2946   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    2.2973   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.9585   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    1.8400    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    2.0645    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.4759   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -4.4613   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -5.3096   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -3.6508    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.3369   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.3917   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -3.4276   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -3.9725   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -3.1552    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.1361    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.0387    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.6272    4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -0.3092    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    1.2032    3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.7630    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.4950    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.5561    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.1193    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    2.5090    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.7140   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.2239    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.8827    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -1.1171    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -2.4553    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900   -0.9677    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -1.1564    3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    0.7891    2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895    1.1388    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.5102    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.9868    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.1100   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    0.4116   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.0420   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.4255   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    3.3391   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.6154   -4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    4.9785   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    3.4866   -4.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    3.8152   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 13 12  1  1
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 15 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 27  2  1  0
 38 31  1  0
 13  9  1  0
 24 15  1  0
 39 10  1  0
 38 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  6
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  6
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 21 63  1  6
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  1
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.367  -4.425  -1.461  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.625  -3.125  -1.222  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.093  -3.092  -0.112  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.387  -2.321  -0.042  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.471  -3.079  -0.779  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.684  -2.228   1.428  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.872  -1.021   1.976  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.561  -0.855   3.415  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.373   0.030   1.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.245   1.069   1.780  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.061   0.606   2.920  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.095   1.779   2.031  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.445   1.195   0.916  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.015   0.945   1.099  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.905   1.101  -0.068  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.106   1.791   0.410  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.189   1.247  -0.355  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.101   1.960  -0.874  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.953  -0.202  -0.360  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.328  -0.806   0.949  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.772  -0.632   1.281  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.976  -1.371   2.649  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.251   0.750   1.550  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.425  -0.231  -0.567  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.008  -0.613  -1.932  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.920  -0.126  -3.030  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.732  -2.046  -2.168  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.569  -2.359  -3.410  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.395   1.976  -1.130  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.187   2.450  -1.975  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.007   2.343  -1.273  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.510   3.047  -2.337  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.842   3.389  -2.447  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.345   4.152  -3.617  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.704   2.998  -1.431  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.057   3.295  -1.452  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.193   2.297  -0.376  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.860   1.958  -0.272  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.037   1.840   0.752  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.254   2.064   0.841  0.00  0.00           O+0
HETATM   41  H   UNK     0      -1.804  -4.476  -2.466  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.174  -4.461  -0.679  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.757  -5.310  -1.321  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.306  -3.651   0.736  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.291  -1.337  -0.509  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.315  -2.392  -0.988  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.999  -3.428  -1.737  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.803  -3.973  -0.221  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.730  -3.155   1.984  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.779   0.136   3.795  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.466  -1.039   3.624  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.085  -1.627   4.033  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.905  -0.309   0.190  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.927   1.203   3.863  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.151   0.763   2.662  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.995  -0.495   3.126  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.334   1.556   1.986  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.114  -0.119   1.463  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.109   2.509   1.137  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.452  -0.714  -1.219  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.766  -0.224   1.749  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.026  -1.883   1.028  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.458  -1.117   0.559  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.043  -2.455   2.431  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.890  -0.968   3.139  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.114  -1.156   3.284  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.892   0.789   2.502  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.989   1.139   0.789  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.484   1.510   1.747  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.102  -0.987   0.214  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.006  -0.110  -2.112  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.343   0.412  -3.795  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.309  -1.042  -3.569  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.797   0.426  -2.733  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.821   3.339  -3.114  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.463   4.615  -4.106  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.999   4.979  -3.278  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.837   3.487  -4.347  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.402   3.815  -2.249  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   27                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6   45                                             
CONECT    5    4   46   47   48                                             
CONECT    6    4    7   49                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   50   51   52                                             
CONECT    9    7   10   13   53                                             
CONECT   10    9   11   12   39                                             
CONECT   11   10   54   55   56                                             
CONECT   12   10   13                                                       
CONECT   13   12   14    9   38                                             
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   29   24                                             
CONECT   16   15   17   59                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   23   63                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   67   68   69                                             
CONECT   24   19   25   15   70                                             
CONECT   25   24   26   27   71                                             
CONECT   26   25   72   73   74                                             
CONECT   27   25   28    2                                                  
CONECT   28   27                                                            
CONECT   29   15   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   37                                                  
CONECT   36   35   79                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   31   13                                                  
CONECT   39   37   40   10                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -1.3671   -4.4249   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -3.1253   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -3.0920   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.3208   -0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -3.0791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -2.2278    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0214    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8553    3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0296    1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447    1.0693    1.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0611    0.6057    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7794    2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    1.1948    0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0151    0.9446    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₃₉NO₆

Average Mass

545.6760 Da

Monoisotopic Mass

545.27774 Da

IUPAC Name

(1R,2S,3Z,5R,6Z,9S,10R,11R,14S,22S)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16,18,20(25)-pentaene-8,12,15,21-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1[C@H]2[C@H](C)C(=O)\C(C)=C/[C@H](C)\C=C(C)/C3C4(C)OC33C[C@@]2(NC1=O)C(=O)C1=CC(C)=C(O)C(C4=O)=C31

InChI Identifier

InChI=1S/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10-,18-11-/t15-,19-,21+,23+,27?,31?,32-,33?/m0/s1

InChI Key

TWPQEZUPODYQBS-IHQGJQHCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	27120128

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	3.98	ALOGPS
logP	5.59	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.14 m³·mol⁻¹	ChemAxon
Polarizability	59.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005014

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Le TC, Yang I, Yoon YJ, Nam SJ, Fenical W: Ansalactams B-D Illustrate Further Biosynthetic Plasticity within the Ansamycin Pathway. Org Lett. 2016 May 6;18(9):2256-9. doi: 10.1021/acs.orglett.6b00892. Epub 2016 Apr 27. [PubMed:27120128 ]

Showing NP-Card for Ansalactam D (NP0015371)

MOL for NP0015371 (Ansalactam D)

3D MOL for NP0015371 (Ansalactam D)

3D SDF for NP0015371 (Ansalactam D)

3D-SDF for NP0015371 (Ansalactam D)

PDB for NP0015371 (Ansalactam D)

3D PDB for NP0015371 (Ansalactam D)

SMILES for NP0015371 (Ansalactam D)

INCHI for NP0015371 (Ansalactam D)

Structure for NP0015371 (Ansalactam D)

3D Structure for NP0015371 (Ansalactam D)