NP-MRD: Showing NP-Card for (1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate (NP0198602)

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Record Information

Version

2.0

Created at

2022-09-04 17:05:11 UTC

Updated at

2022-09-04 17:05:11 UTC

NP-MRD ID

NP0198602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219052D          

 56 60  0  0  1  0            999 V2000
    0.4660   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -4.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -2.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8032   -0.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6865    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    3.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    3.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988   -0.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3945   -0.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8539    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3047   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6183   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0660   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1357   -3.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4380   -2.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8515   -1.0888    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
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  6 49  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 46 54  1  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  1  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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   -2.9271   -0.9274    0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -1.4489    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -1.8667    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -1.5773    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0953    1.3027    1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1347    0.4090    1.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9900    0.6207    2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9764   -0.4429   -1.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3764   -0.7609   -2.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3300   -3.7211   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55102  1  0
 55103  1  0
 55104  1  0
 56105  1  0
M  END


  Mrv1652309042219052D          

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    3.1602    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2488    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3047   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6183   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1716   -1.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9161   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.0888    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 46 54  1  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0198602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)C2=CC=CN=C2[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H]1OC(C)=O)[C@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3/t17-,18+,24-,26+,27-,28?,29+,30+,31-,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
FTVZGYNRAJCJOI-RPTQRGDWSA-N

> <FORMULA>
C38H49NO17

> <MOLECULAR_WEIGHT>
791.8

> <EXACT_MASS>
791.300049122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.76629549490005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

> <JCHEM_LOGP>
0.5594178099999976

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.317146068120902

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.562228258978813

> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407165198

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
182.84650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.870  -5.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.882  -6.289   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.313  -7.948   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.488  -4.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.752  -3.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.350  -1.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.453  -0.798   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.366  -0.679   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.980   0.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.596  -0.078   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.987   1.679   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.898   0.693   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.282   2.404   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.408   4.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.354   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.446   5.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.006   5.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.376   7.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.683   0.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.931  -0.415   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.736  -0.295   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.045   1.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.643   0.597   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.579   2.786   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.276  -1.677   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.656  -0.718   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.294   0.892   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.594   2.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.100   2.265   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.671   2.252   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.899   1.270   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.657   2.715   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.768  -0.035   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.931   0.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.387   0.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.680  -1.040   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.517  -2.050   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.061  -1.547   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.739  -3.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.036  -4.092   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.828  -4.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.754  -5.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.497  -5.216   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.069  -6.764   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.934  -5.377   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.671  -4.421   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.123  -4.645   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.253  -6.554   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.871  -3.459   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.684  -4.241   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.935  -5.554   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.283  -7.175   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.541  -5.753   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.187  -2.950   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.577  -3.568   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.456  -2.032   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25   49                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12   20   27                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20    6   26   54                                             
CONECT   26   25   27                                                       
CONECT   27   26   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    6   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   46   25   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₉NO₁₇

Average Mass

791.8000 Da

Monoisotopic Mass

791.30005 Da

IUPAC Name

(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)C2=CC=CN=C2[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H]1OC(C)=O)[C@]4(C)O

InChI Identifier

InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3/t17-,18+,24-,26+,27-,28?,29+,30+,31-,35+,36+,37+,38+/m1/s1

InChI Key

FTVZGYNRAJCJOI-RPTQRGDWSA-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

Species Name	Source	Reference
Celastrus paniculata	LOTUS Database	35616633

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	0.56	ChemAxon
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.85 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate (NP0198602)

MOL for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D MOL for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D SDF for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D-SDF for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

PDB for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D PDB for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

SMILES for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

INCHI for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

Structure for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D Structure for NP0198602 ((1s,3r,13r,14s,17s,18r,19r,20s,21s,22r,23r,24r,25s)-19,21,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)