NP-MRD: Showing NP-Card for M-4365 A3 (NP0023267)

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Record Information

Version

2.0

Created at

2021-01-06 08:22:32 UTC

Updated at

2021-07-15 17:41:18 UTC

NP-MRD ID

NP0023267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

M-4365 A3

Provided By

NPAtlas

Description

M-4365 A3 is found in Micromonospora. M-4365 A3 was first documented in 1977 (PMID: 885804). Based on a literature review very few articles have been published on M-4365 A3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042108173D          

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M  END
> <DATABASE_ID>
NP0023267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@]2(O[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/b12-10-/t17-,18+,19-,20-,21+,22+,24+,25-,27+,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
GRMXJKDVOPKCDG-BENRWUELSA-N

> <FORMULA>
C31H53NO9

> <MOLECULAR_WEIGHT>
583.763

> <EXACT_MASS>
583.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
63.604550587646415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,7S,8R,9S,10R,12R,14Z,16R)-9-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-10-(2-hydroxyethyl)-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.7205695733333326

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.599579655196216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824621795074272

> <JCHEM_PKA_STRONGEST_BASIC>
8.38099809710222

> <JCHEM_POLAR_SURFACE_AREA>
138.29000000000002

> <JCHEM_REFRACTIVITY>
154.60739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,7S,8R,9S,10R,12R,14Z,16R)-9-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-10-(2-hydroxyethyl)-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -4.6417   -3.6339    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -3.4406    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.1987   -0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5016   -2.0946   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -2.5151   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -3.1477   -3.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.2625   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -1.2709   -2.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1834   -2.0574   -4.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -0.7969   -2.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7173   -0.4632   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187    0.1135   -1.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3461    0.2313   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.3526    0.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5539   -1.3625    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.0138    0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1021   -0.3928   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.1594    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.3636    2.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895   -0.3842    3.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -1.7131    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -0.1982    4.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.6829    1.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0621    0.9752    2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    1.4582   -1.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0670    2.3826   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    2.7127   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    3.6222   -3.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.4704   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    2.4105   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1901    3.8206   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    2.4222   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    2.2246   -1.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    2.6243    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    1.9764    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    0.9189    1.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7231    1.3623    3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -0.1407    2.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.3848    1.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3130   -0.9112    0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7807   -1.1593    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -3.7505    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -4.6145    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -2.8619    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -3.6103   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -4.2964   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -2.2390    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.8853   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -3.2514   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -0.4881   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.9990   -4.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.7619   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.1427   -3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -0.1021   -4.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -1.4398   -4.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.4654   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.8156    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -1.9589    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.7214   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345   -0.6768   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.7775   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -0.6525    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    0.7269    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.3735    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -2.4349    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.7316    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -2.0935    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139   -0.5255    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.8844    4.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.7554    5.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    1.6634    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.7841    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.9026   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.3309   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9495   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.1776   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    1.8953   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    4.3975   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.4758   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.7532   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    2.0262    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    4.4069    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    3.9217   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    4.3051   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    3.4078    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    2.2454    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.6511    3.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    2.3947    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.5103    3.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -1.0265    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -0.1671   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   -0.1651    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.8335   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -1.3865    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40  3  1  0
 23 14  1  0
 39 36  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  7 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  1
 14 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 34 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  1
 40 91  1  6
 41 92  1  0
 41 93  1  0
 41 94  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      -4.642  -3.634   1.627  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.414  -3.441   0.168  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.682  -2.199  -0.215  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.502  -2.095  -1.616  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.394  -2.515  -2.313  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.550  -3.148  -3.384  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.007  -2.263  -1.871  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.410  -1.271  -2.860  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.183  -2.057  -4.019  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.956  -0.797  -2.439  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.717  -0.463  -3.666  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.019   0.114  -1.288  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.346   0.231  -0.895  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.637  -0.353   0.328  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.554  -1.363   0.259  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.858  -1.014   0.047  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.102  -0.393  -1.317  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.377  -0.159   1.175  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.316   0.364   2.085  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.090  -0.384   3.264  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.639  -1.713   3.171  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.112  -0.198   4.273  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.069   0.683   1.306  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.062   0.975   2.255  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.418   1.458  -1.344  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.067   2.383  -2.293  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.516   2.713  -2.051  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.978   3.622  -3.025  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.084   1.470  -1.387  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.718   2.410  -0.355  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.190   3.821  -0.492  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.169   2.422  -0.621  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.498   2.225  -1.853  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.261   2.624   0.297  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.504   1.976   1.419  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.643   0.919   1.885  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.723   1.362   3.041  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.502  -0.141   2.548  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.653  -0.385   1.494  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.313  -0.911   0.271  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.781  -1.159   0.545  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.751  -3.751   1.790  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.219  -4.614   1.998  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.235  -2.862   2.284  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.344  -3.610  -0.449  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.750  -4.296  -0.168  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.671  -2.239   0.262  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.022  -1.885  -0.853  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.471  -3.251  -1.944  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.103  -0.488  -3.179  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.939  -1.999  -4.647  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.425  -1.762  -2.044  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.633   0.143  -3.521  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.087  -0.102  -4.511  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.130  -1.440  -4.082  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.550  -0.465  -0.422  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.700  -0.816   0.758  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.452  -1.959   0.059  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.132   0.721  -1.243  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.135  -0.677  -1.641  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.374  -0.778  -2.029  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.201  -0.653   1.732  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.873   0.727   0.677  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.686   1.373   2.456  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.289  -2.435   2.676  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.574  -1.732   2.794  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.529  -2.094   4.231  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.114  -0.526   3.937  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.126   0.884   4.531  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.865  -0.755   5.190  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.230   1.663   0.768  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.361   0.784   3.171  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.637   1.903  -0.306  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.470   3.331  -2.456  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.071   1.950  -3.345  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.558   3.178  -1.022  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.217   1.895  -2.062  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.328   4.397  -2.545  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.407   0.476  -1.010  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.504   1.753  -2.351  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.403   2.026   0.606  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.760   4.407   0.293  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.130   3.922  -0.187  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.456   4.305  -1.439  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.009   3.408   0.067  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.386   2.245   2.034  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.891   0.651   3.181  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.353   2.395   2.767  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.311   1.510   3.964  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.772  -1.026   1.816  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.318  -0.167  -0.578  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.303  -0.165   0.388  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.267  -1.833  -0.166  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.985  -1.387   1.612  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   40   47                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   48   49                                             
CONECT    8    7    9   10   50                                             
CONECT    9    8   51                                                       
CONECT   10    8   11   12   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   25   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   58                                             
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   62   63                                             
CONECT   19   18   20   23   64                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   65   66   67                                             
CONECT   22   20   68   69   70                                             
CONECT   23   19   24   14   71                                             
CONECT   24   23   72                                                       
CONECT   25   12   26   29   73                                             
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   78                                                       
CONECT   29   25   30   79   80                                             
CONECT   30   29   31   32   81                                             
CONECT   31   30   82   83   84                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   85                                                  
CONECT   35   34   36   86                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   39                                                       
CONECT   39   38   40   36   90                                             
CONECT   40   39   41    3   91                                             
CONECT   41   40   92   93   94                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   -4.6417   -3.6339    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 88  1  0
 37 89  1  0
 39 90  1  1
 40 91  1  6
 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
20-Dihydrorosaramicin	MeSH
Antibiotics m-4365	MeSH

Chemical Formula

C₃₁H₅₃NO₉

Average Mass

583.7630 Da

Monoisotopic Mass

583.37203 Da

IUPAC Name

(1S,2R,3R,7S,8R,9S,10R,12R,14Z,16R)-9-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-10-(2-hydroxyethyl)-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CCO)CC(C)C(=O)\C=C/C2(C)OC2C1C

InChI Identifier

InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/b12-10-

InChI Key

GRMXJKDVOPKCDG-BENRWUELSA-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
Micromonospora	NPAtlas	885804

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	1.9	ALOGPS
logP	2.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.61 m³·mol⁻¹	ChemAxon
Polarizability	63.6 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA021127

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Furumai T, Maezawa I, Matsuzawa N, Yano S, Yamaguchi T: Macrolide antibiotics M-4365 produced by Micromonospora. I. Taxonomy, production, isolation, characterization and properties. J Antibiot (Tokyo). 1977 Jun;30(6):443-9. doi: 10.7164/antibiotics.30.443. [PubMed:885804 ]

Showing NP-Card for M-4365 A3 (NP0023267)

MOL for NP0023267 (M-4365 A3)

3D MOL for NP0023267 (M-4365 A3)

3D SDF for NP0023267 (M-4365 A3)

3D-SDF for NP0023267 (M-4365 A3)

PDB for NP0023267 (M-4365 A3)

3D PDB for NP0023267 (M-4365 A3)

SMILES for NP0023267 (M-4365 A3)

INCHI for NP0023267 (M-4365 A3)

Structure for NP0023267 (M-4365 A3)

3D Structure for NP0023267 (M-4365 A3)