NP-MRD: Showing NP-Card for (7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate (NP0146662)

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Record Information

Version

2.0

Created at

2022-09-02 02:06:05 UTC

Updated at

2022-09-02 02:06:05 UTC

NP-MRD ID

NP0146662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate

Description

Based on a literature review very few articles have been published on (7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204062D          

 49 52  0  0  1  0            999 V2000
    1.6207   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1961    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0354    4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    5.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7753    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    1.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5464    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0617   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3543   -0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4776   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3937   -2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4398   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    4.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
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  9 10  1  0  0  0  0
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  7 18  1  0  0  0  0
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 35 37  1  0  0  0  0
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 46 47  1  6  0  0  0
 23 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

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   -1.7802   -3.5857    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 87  1  0
 44 88  1  0
 46 89  1  1
 47 90  1  0
 47 91  1  0
 47 92  1  0
M  END


  Mrv1652309022204062D          

 49 52  0  0  1  0            999 V2000
    1.6207   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1961    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    5.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    6.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    4.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    2.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7753    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    1.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5464    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0617   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.1352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3543   -0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4726   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4776   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4398   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    4.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  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  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  6  0  0  0
 23 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0146662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C=CO[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(=CC(=O)C4=C3C2=O)N=C(O)\C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H43NO12/c1-16-11-9-10-12-25(40)37-22-15-23(39)26-27(32(22)44)31(43)20(5)34-28(26)35(45)36(7,49-34)47-14-13-24(46-8)17(2)33(48-21(6)38)19(4)30(42)18(3)29(16)41/h9-19,24,29-30,33,41-43H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13?/t16-,17+,18+,19+,24-,29-,30+,33+,36-/m0/s1

> <INCHI_KEY>
KVLDCGUGRFRGTB-NFSUDPDISA-N

> <FORMULA>
C36H43NO12

> <MOLECULAR_WEIGHT>
681.735

> <EXACT_MASS>
681.278525829

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.76212913975812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.812421063999998

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.031149832981657

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.241154994528032

> <JCHEM_PKA_STRONGEST_BASIC>
0.7733621535815193

> <JCHEM_POLAR_SURFACE_AREA>
198.47999999999996

> <JCHEM_REFRACTIVITY>
181.88170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.025  -3.014   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.539  -2.730   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.050  -1.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.664  -0.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.470   0.425   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.400   1.610   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.295   3.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.366   4.445   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.746   2.702   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.781   3.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.347   3.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.063   2.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.132   5.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.672   5.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.405   6.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.826   6.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.963   5.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.424   4.792   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.255   5.794   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.213   7.983   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.683   8.157   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.100   9.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.666   9.141   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.180   9.699   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.763   9.780   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.001  11.301   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.290   9.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.539   8.166   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.451   6.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.915   5.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.980   3.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.514   3.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.641   2.254   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.087   1.723   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.923   0.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.182  -0.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.875  -0.252   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.861  -1.435   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.569  -1.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.216  -2.477   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.094  -1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.358  -3.057   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.804  -3.587   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.986  -2.600   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.068  -5.104   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.554  -1.604   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.421  -3.139   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.255   7.723   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.789   7.580   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   48                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    3   47                                                  
CONECT   47   46                                                            
CONECT   48   23   15   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-Tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₃NO₁₂

Average Mass

681.7350 Da

Monoisotopic Mass

681.27853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C=CO[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(=CC(=O)C4=C3C2=O)N=C(O)\C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

InChI Identifier

InChI=1S/C36H43NO12/c1-16-11-9-10-12-25(40)37-22-15-23(39)26-27(32(22)44)31(43)20(5)34-28(26)35(45)36(7,49-34)47-14-13-24(46-8)17(2)33(48-21(6)38)19(4)30(42)18(3)29(16)41/h9-19,24,29-30,33,41-43H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13?/t16-,17+,18+,19+,24-,29-,30+,33+,36-/m0/s1

InChI Key

KVLDCGUGRFRGTB-NFSUDPDISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.1	ALOGPS
logS	-4.9	ALOGPS

External Links

HMDB ID

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DrugBank ID

Not Available

Phenol Explorer Compound ID

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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

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METLIN ID

Not Available

PubChem Compound

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PDB ID

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ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate (NP0146662)

MOL for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D MOL for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D SDF for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D-SDF for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

PDB for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D PDB for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

SMILES for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

INCHI for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

Structure for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)

3D Structure for NP0146662 ((7s,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25-octaen-13-yl acetate)