NP-MRD: Showing NP-Card for 10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (NP0268424)

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Record Information

Version

2.0

Created at

2022-09-08 13:32:14 UTC

Updated at

2022-09-08 13:32:14 UTC

NP-MRD ID

NP0268424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

Description

Bispolide A1 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Bispolide A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082215322D          

 80 84  0  0  0  0            999 V2000
    6.4720   10.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   10.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   10.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    8.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    8.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    7.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    8.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    7.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    6.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    5.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    8.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    7.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8528    7.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1009    8.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    9.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   10.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2544   11.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    9.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   10.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   11.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   11.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   11.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   12.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2288   14.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   15.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   15.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   16.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   16.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   16.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   17.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   16.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   16.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   15.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   14.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   15.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   15.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   14.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   14.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   13.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   10.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   10.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    9.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   11.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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  3 80  1  0  0  0  0
M  END


  Mrv1652309082215322D          

 80 84  0  0  0  0            999 V2000
    6.4720   10.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   10.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   10.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    8.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    8.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    7.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    8.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    7.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    6.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    5.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    5.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2001   16.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3723   14.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   14.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   13.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   10.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   10.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    9.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   11.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   10.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 33 35  1  0  0  0  0
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 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  2  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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  3 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(C)OC(O)(CC(O)C(C)C2OC(=O)C=CC(CC)=CC=CC(CC)C(OC(=O)C=CC(CC)=CC=CC2CC)C(C)C(O)CC2(O)CC(OC3CC(O)C(O)C(C)O3)C(CC)C(C)O2)CC1OC1CC(O)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C62H100O18/c1-13-41-21-19-23-43(15-3)59(35(7)49(65)31-61(71)33-51(45(17-5)37(9)79-61)75-55-29-47(63)57(69)39(11)73-55)78-54(68)28-26-42(14-2)22-20-24-44(16-4)60(77-53(67)27-25-41)36(8)50(66)32-62(72)34-52(46(18-6)38(10)80-62)76-56-30-48(64)58(70)40(12)74-56/h19-28,35-40,43-52,55-60,63-66,69-72H,13-18,29-34H2,1-12H3

> <INCHI_KEY>
IBGIBLZLQOOATI-UHFFFAOYSA-N

> <FORMULA>
C62H100O18

> <MOLECULAR_WEIGHT>
1133.464

> <EXACT_MASS>
1132.69096638

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
126.33227685607206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

> <JCHEM_LOGP>
8.969776486666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.12800408220265

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567816622546964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929443717526074

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
304.4965999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.081  19.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.564  20.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.575  18.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.091  18.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.618  17.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.628  16.083   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.111  16.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.638  14.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.155  14.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.121  15.171   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.648  13.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.165  13.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.658  12.544   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.142  12.811   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.185  11.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.195   9.917   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.205  11.097   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.529   9.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.529   7.607   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.862   6.837   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.862   5.297   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.196   4.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.196   2.987   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.530   2.217   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.862   2.217   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.862   0.677   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.529   2.987   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.195   2.217   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.529   4.527   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.195   6.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.195   5.297   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.861   4.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.861   7.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.528   6.837   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.861   9.147   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.605  15.438   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.615  14.259   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.190  12.778   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.098  14.526   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.108  13.346   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.592  13.614   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.602  12.434   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.915  12.701   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.065  15.061   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.055  16.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.528  17.688   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.518  18.867   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.992  20.314   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.475  20.582   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.035  18.600   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.508  20.047   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.438  21.155   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.498  21.227   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.015  20.959   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.971  22.674   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.961  23.854   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.951  22.674   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.628  24.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.628  26.164   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.294  26.934   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.294  28.474   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.960  29.244   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.960  30.784   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.374  31.554   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.294  31.554   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.294  33.094   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.628  30.784   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.961  31.554   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.628  29.244   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.961  26.934   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.961  28.474   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.295  29.244   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.295  26.164   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.629  26.934   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       6.295  24.624   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.025  19.780   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       6.541  19.512   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       7.068  18.065   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       7.531  20.692   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       9.048  20.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   80                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   36                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   35                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21                                                       
CONECT   30   19   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16                                                       
CONECT   36   10   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   76                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58   75                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   70                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   69                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   61                                                       
CONECT   70   59   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   70   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   56                                                       
CONECT   76   50   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79    3                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₀₀O₁₈

Average Mass

1133.4640 Da

Monoisotopic Mass

1132.69097 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1C(C)OC(O)(CC(O)C(C)C2OC(=O)C=CC(CC)=CC=CC(CC)C(OC(=O)C=CC(CC)=CC=CC2CC)C(C)C(O)CC2(O)CC(OC3CC(O)C(O)C(C)O3)C(CC)C(C)O2)CC1OC1CC(O)C(O)C(C)O1

InChI Identifier

InChI=1S/C62H100O18/c1-13-41-21-19-23-43(15-3)59(35(7)49(65)31-61(71)33-51(45(17-5)37(9)79-61)75-55-29-47(63)57(69)39(11)73-55)78-54(68)28-26-42(14-2)22-20-24-44(16-4)60(77-53(67)27-25-41)36(8)50(66)32-62(72)34-52(46(18-6)38(10)80-62)76-56-30-48(64)58(70)40(12)74-56/h19-28,35-40,43-52,55-60,63-66,69-72H,13-18,29-34H2,1-12H3

InChI Key

IBGIBLZLQOOATI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

91192154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (NP0268424)

MOL for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

3D MOL for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

3D SDF for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

3D-SDF for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

PDB for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

3D PDB for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

SMILES for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

INCHI for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

Structure for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)

3D Structure for NP0268424 (10,20-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione)