NP-MRD: Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0242761)

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Record Information

Version

2.0

Created at

2022-09-07 03:09:04 UTC

Updated at

2022-09-07 03:09:04 UTC

NP-MRD ID

NP0242761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone

Description

Antascomicin E belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on Antascomicin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205092D          

 48 51  0  0  1  0            999 V2000
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3934    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4330    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816    4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  6  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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 45 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 12 48  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
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    3.2394   -0.7476   -1.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
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 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 11  4  1  0
 48 12  1  0
 35 28  1  0
 45 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
  3 53  1  0
  3 54  1  0
  4 55  1  1
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  6
  8 61  1  0
  9 62  1  1
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  6
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 16 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  1
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  1
 32 93  1  0
 32 94  1  0
 32 95  1  0
 34 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 45105  1  1
M  END


  Mrv1652309072205092D          

 48 51  0  0  1  0            999 V2000
    6.8171    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    3.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4606    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3934    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    5.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4235    6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    5.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0393    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    5.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3357    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4330    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816    4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4557    1.7174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0931    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    1.0699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0859    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293   -0.1624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1807   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    0.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9214    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728   -0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2384    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  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  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  6  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 12 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)C1)[C@@H]1CC[C@H](CO)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H57NO10/c1-23(20-27-14-16-30(41)31(42)21-27)32-18-15-26(22-39)10-6-4-5-7-12-29(40)25(3)33-17-13-24(2)37(46,48-33)34(43)35(44)38-19-9-8-11-28(38)36(45)47-32/h6-7,10,12,23-28,30-33,39,41-42,46H,4-5,8-9,11,13-22H2,1-3H3/b10-6+,12-7+/t23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,37-/m1/s1

> <INCHI_KEY>
XFSKSHSLHKELSA-PUVZFYIDSA-N

> <FORMULA>
C37H57NO10

> <MOLECULAR_WEIGHT>
675.86

> <EXACT_MASS>
675.398247039

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46780626695318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <JCHEM_LOGP>
4.932950609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904710875900847

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963430237990892

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6480637842296608

> <JCHEM_POLAR_SURFACE_AREA>
170.89999999999995

> <JCHEM_REFRACTIVITY>
181.24530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.725   7.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.701   6.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.193   6.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.709   8.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.201   8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.717  10.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.741  11.178   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.257  12.640   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.249  10.866   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.273  12.016   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.733   9.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.185   5.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.693   4.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.717   5.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.225   5.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.742   7.007   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.766   8.157   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.250   6.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.758   6.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.782   7.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.290   7.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.888   5.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.226   4.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.915   3.375   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.951   2.237   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.384   3.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.707   4.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.210   1.997   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.694   0.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.669  -0.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.161  -0.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.137  -1.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.677   1.159   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.653   0.009   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.702   2.309   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.169   1.471   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.685   2.933   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.145   0.321   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.629  -1.141   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      13.637   0.632   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      12.613  -0.518   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.105  -0.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.621   1.256   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.352   1.822   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.153   2.094   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.645   2.406   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.140   2.078   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.161   3.868   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    2   13   48                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   12                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇NO₁₀

Average Mass

675.8600 Da

Monoisotopic Mass

675.39825 Da

IUPAC Name

(1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)C1)[C@@H]1CC[C@H](CO)\C=C\CC\C=C\C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C37H57NO10/c1-23(20-27-14-16-30(41)31(42)21-27)32-18-15-26(22-39)10-6-4-5-7-12-29(40)25(3)33-17-13-24(2)37(46,48-33)34(43)35(44)38-19-9-8-11-28(38)36(45)47-32/h6-7,10,12,23-28,30-33,39,41-42,46H,4-5,8-9,11,13-22H2,1-3H3/b10-6+,12-7+/t23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,37-/m1/s1

InChI Key

XFSKSHSLHKELSA-PUVZFYIDSA-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 macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolide
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclohexanol
Piperidine
Oxane
Tertiary carboxylic acid amide
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Lactam
Ketone
Hemiacetal
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.93	ChemAxon
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	181.25 m³·mol⁻¹	ChemAxon
Polarizability	73.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016198

Chemspider ID

78439775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone (NP0242761)

MOL for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D MOL for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D SDF for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D-SDF for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

PDB for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D PDB for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

SMILES for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

INCHI for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

Structure for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)

3D Structure for NP0242761 ((1r,9s,12s,15s,16e,20e,23r,24s,27r)-12-[(2r)-1-[(1s,3r,4r)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacosa-16,20-diene-2,3,10,22-tetrone)