NP-MRD: Showing NP-Card for [(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate (NP0241733)

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Record Information

Version

2.0

Created at

2022-09-07 01:53:16 UTC

Updated at

2022-09-07 01:53:16 UTC

NP-MRD ID

NP0241733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate

Description

[(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-21-yl]methyl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on [(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-21-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203532D          

 52 56  0  0  1  0            999 V2000
    4.2759    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6113    0.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7220    1.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5407    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6498    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1799    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5756    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1367    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2080   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6564    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    2.6808    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
 14 12  1  6  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
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 39 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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  6 45  1  0  0  0  0
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 47 49  2  0  0  0  0
 42 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
M  END

     RDKit          3D

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 12  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 20 50  1  0
 50 51  1  0
 50 52  1  1
 20  6  1  0
  7  6  1  0
 50 42  1  0
 28 33  1  0
 14 22  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
 45 86  1  6
 48 87  1  0
 48 88  1  0
 48 89  1  0
 43 84  1  6
 44 85  1  0
 42 83  1  1
 37 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 35 77  1  0
 35 78  1  0
 34 75  1  0
 34 76  1  0
 31 74  1  0
 30 73  1  0
 29 72  1  0
 24 70  1  0
 24 71  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 15 63  1  1
 18 64  1  0
 18 65  1  0
 18 66  1  0
 14 62  1  1
  7 58  1  6
 10 59  1  0
 10 60  1  0
 10 61  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 52 93  1  0
M  END


  Mrv1652309072203532D          

 52 56  0  0  1  0            999 V2000
    4.2759    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6113    0.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7220    1.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5407    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6498    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3672   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2604    0.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1367    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3235   -0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6564    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    2.6808    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0241733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](O)[C@@H]3OC(=O)[C@@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4C(=O)[C@H]2OC(C)=O)[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO17/c1-15(36)46-14-33-26(49-17(3)38)22(40)21-24(48-16(2)37)34(33)32(7,45)25(23(41)27(33)50-18(4)39)51-29(43)30(5,44)11-10-20-19(9-8-12-35-20)28(42)47-13-31(21,6)52-34/h8-9,12,21,23-27,41,44-45H,10-11,13-14H2,1-7H3/t21-,23+,24-,25+,26-,27+,30+,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
YSAMOJKSARGIAB-PBCITATLSA-N

> <FORMULA>
C34H41NO17

> <MOLECULAR_WEIGHT>
735.692

> <EXACT_MASS>
735.237448864

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.55388985131978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-21-yl]methyl acetate

> <JCHEM_LOGP>
-1.6064026700000018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.292647982521185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.044351831731461

> <JCHEM_PKA_STRONGEST_BASIC>
2.714863403318826

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
165.50820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-21-yl]methyl acetate

> <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       7.982   0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.077   0.146   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.306  -1.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.700   1.249   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.283   0.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.253   1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.823   1.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.874   0.111   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.101  -1.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.769  -2.500   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.575  -1.826   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.972   2.150   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.245   2.367   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.151   3.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.214   3.346   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.743   4.089   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.276   3.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.481   5.259   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.286   3.210   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.915   3.142   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.283   4.802   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.922   5.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   6.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.344   5.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.934   5.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.802   4.512   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.971   5.710   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.189   2.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.669   3.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.778   2.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.408   0.817   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.928   0.391   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.819   1.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.802   0.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.370  -0.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.724  -0.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.552  -2.391   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.682  -2.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.239   0.065   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.667  -0.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.906   1.393   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.604   2.222   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.486   0.719   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.122   0.576   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.005   0.299   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.604  -1.652   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.388  -2.992   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.111  -4.543   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.024  -2.678   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.366   3.421   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.225   3.992   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.218   5.004   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   20   45                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    6   21   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   14   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42   20   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-Tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-21-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₄₁NO₁₇

Average Mass

735.6920 Da

Monoisotopic Mass

735.23745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](O)[C@@H]3OC(=O)[C@@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4C(=O)[C@H]2OC(C)=O)[C@@]3(C)O

InChI Identifier

InChI=1S/C34H41NO17/c1-15(36)46-14-33-26(49-17(3)38)22(40)21-24(48-16(2)37)34(33)32(7,45)25(23(41)27(33)50-18(4)39)51-29(43)30(5,44)11-10-20-19(9-8-12-35-20)28(42)47-13-31(21,6)52-34/h8-9,12,21,23-27,41,44-45H,10-11,13-14H2,1-7H3/t21-,23+,24-,25+,26-,27+,30+,31+,32+,33-,34+/m1/s1

InChI Key

YSAMOJKSARGIAB-PBCITATLSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Terpene lactone
Agarofuran
Sesquiterpenoid
Pyridine carboxylic acid
Oxepane
Alpha-acyloxy ketone
Monosaccharide
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Dialkyl ether
Ether
Azacycle
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162924577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate (NP0241733)

MOL for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

3D MOL for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

3D SDF for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

3D-SDF for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

PDB for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

3D PDB for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

SMILES for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

INCHI for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

Structure for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)

3D Structure for NP0241733 ([(1s,3r,15s,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-21-yl]methyl acetate)