NP-MRD: Showing NP-Card for (8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione (NP0218703)

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Record Information

Version

2.0

Created at

2022-09-05 19:27:22 UTC

Updated at

2022-09-05 19:27:22 UTC

NP-MRD ID

NP0218703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione

Description

(8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on (8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221272D          

 51 57  0  0  1  0            999 V2000
    2.3915   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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
 42 44  1  0  0  0  0
 38 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 33 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 27 50  1  0  0  0  0
 25 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -5.5019   -2.8203   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -2.3060   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -2.7408    0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5168   -0.1440    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -0.7549    2.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6649    1.8991    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8873    2.0560    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1028    1.8744   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2647    2.0435   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599    2.4015   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926    2.5963   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249    2.9516   -2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    2.4223   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344    2.6011    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    3.4248   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    1.8766    1.7665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0654    0.9451    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    1.4392    1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -0.3374    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -1.3544    1.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9486   -0.9263    0.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -1.4619    1.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2788   -0.4597    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1635    0.1417   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7612    0.7875   -2.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3201    0.3154   -3.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9865    1.0888    0.3061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0348   -0.0134    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.6458    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7425   -2.2335   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0222   -3.3238   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.2663   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -3.1213   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -1.7340   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3 51  1  0
 51 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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M  END


  Mrv1652309052221272D          

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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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
 42 44  1  0  0  0  0
 38 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 33 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 27 50  1  0  0  0  0
 25 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(O)CC(OC2CC(O)C(OC3CCC(OC4CCCC(C)O4)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O13/c1-5-38(45)15-21-30(36(44)32-31(34(21)42)33(41)20-9-7-10-22(39)29(20)35(32)43)25(16-38)50-28-14-23(40)37(19(4)48-28)51-27-13-12-24(18(3)47-27)49-26-11-6-8-17(2)46-26/h7,9-10,17-19,23-28,31-32,37,39-40,42,44-45H,5-6,8,11-16H2,1-4H3/t17?,18?,19?,23?,24?,25?,26?,27?,28?,31?,32?,37?,38-/m0/s1

> <INCHI_KEY>
RDIADYAMKRPAGT-OFCSLWDMSA-N

> <FORMULA>
C38H50O13

> <MOLECULAR_WEIGHT>
714.805

> <EXACT_MASS>
714.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.80604830467809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione

> <JCHEM_LOGP>
2.9762865886666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.23641403868972

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.655839761535644

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9723445563399027

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999996

> <JCHEM_REFRACTIVITY>
183.0555

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5aH-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.464  -2.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.474  -3.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.484  -5.657   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   51                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   38                                                       
CONECT   45   36   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   33                                                       
CONECT   48   31   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   27                                                       
CONECT   51   25    3                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₁₃

Average Mass

714.8050 Da

Monoisotopic Mass

714.32514 Da

IUPAC Name

(8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione

Traditional Name

(8S)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5aH-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)CC(OC2CC(O)C(OC3CCC(OC4CCCC(C)O4)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1)C(=O)C1=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C38H50O13/c1-5-38(45)15-21-30(36(44)32-31(34(21)42)33(41)20-9-7-10-22(39)29(20)35(32)43)25(16-38)50-28-14-23(40)37(19(4)48-28)51-27-13-12-24(18(3)47-27)49-26-11-6-8-17(2)46-26/h7,9-10,17-19,23-28,31-32,37,39-40,42,44-45H,5-6,8,11-16H2,1-4H3/t17?,18?,19?,23?,24?,25?,26?,27?,28?,31?,32?,37?,38-/m0/s1

InChI Key

RDIADYAMKRPAGT-OFCSLWDMSA-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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Tetracenequinone
1,4-anthraquinone
9,10-anthraquinone
O-glycosyl compound
Glycosyl compound
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	2.98	ChemAxon
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	183.06 m³·mol⁻¹	ChemAxon
Polarizability	75.81 Å³	ChemAxon
Number of Rings	7	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

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

163112948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione (NP0218703)

MOL for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D MOL for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D SDF for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D-SDF for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

PDB for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D PDB for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

SMILES for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

INCHI for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

Structure for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D Structure for NP0218703 ((8s)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)