NP-MRD: Showing NP-Card for (1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione (NP0324031)

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Record Information

Version

2.0

Created at

2022-09-12 03:50:33 UTC

Updated at

2024-09-12 20:39:38 UTC

NP-MRD ID

NP0324031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

Description

(1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione is found in Micromonospora chalcea. Based on a literature review very few articles have been published on (1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]Hexadec-8-ene-2,4-dione.

Structure

MOL SDF PDB SMILES InChI

NP0324031
  Mrv2104 05272323113D          

 62 63  0  0  0  0            999 V2000
   -4.7100    1.8471    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.7612   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9089    0.2743    0.0989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0576    1.4168   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7904    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    1.2110    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    3.0220    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    3.6315    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.7777   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    3.0337   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.2169   -1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297    3.2529   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.7017   -2.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1214    0.2699   -2.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.0922   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0462    0.0659   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.3330   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.5667   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323   -1.9983    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7500   -2.5078    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -3.1176    0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8577   -2.7493   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -3.8949    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -1.5217   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -0.9164   -0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4819   -0.4634   -2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.8967   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.9747   -0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5517    1.4915    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    2.7446    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    2.1355    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    1.1741   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.0721    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.0673    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    3.7738    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    4.5218    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.9251    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.9329    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.2643    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.9927   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    2.0218   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -1.4226    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    0.0957    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    0.0339   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -1.7769   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -2.2392   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.1664    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.6965    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.2965    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -2.9163    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -3.8946   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -3.5926    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -4.8114    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -4.1317   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -3.6677    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -0.7785   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -0.0942   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.3195   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -1.3060   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -2.4944   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.1723    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    0.6353    0.1608 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 15 28  1  0  0  0  0
 25  3  1  0  0  0  0
 28 11  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  1  0  0  0
  7 35  1  6  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END

NP0324031
  Mrv2104 05272323113D          

 62 63  0  0  0  0            999 V2000
   -4.7100    1.8471    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.7612   -0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9089    0.2743    0.0989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0576    1.4168   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7904    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    1.2110    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    3.0220    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    3.6315    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.7777   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    3.0337   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.2169   -1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297    3.2529   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.7017   -2.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1214    0.2699   -2.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.0922   -1.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0462    0.0659   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -0.3330   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.5667   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323   -1.9983    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7500   -2.5078    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -3.1176    0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8577   -2.7493   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -3.8949    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -1.5217   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -0.9164   -0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4819   -0.4634   -2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.8967   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.9747   -0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5517    1.4915    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    2.7446    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    2.1355    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    1.1741   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.0721    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.0673    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    3.7738    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    4.5218    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.9251    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.9329    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.2643    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.9927   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    2.0218   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -1.4226    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    0.0957    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    0.0339   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -1.7769   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -2.2392   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3382   -2.9163    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3097   -4.1317   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4386   -0.7785   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7312    0.3195   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0178    0.6353    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0324031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@](O[H])(\C([H])=C(C([H])([H])[H])\C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@](OC([H])([H])[H])(OC1([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+,16+,19-,20-,21-/s2

> <INCHI_KEY>
JLVZVGQWWZKQQV-GUFZQSNPNA-N

> <FORMULA>
C21H34O7

> <MOLECULAR_WEIGHT>
398.496

> <EXACT_MASS>
398.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35738872074593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

> <JCHEM_LOGP>
3.147574275999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672156824016886

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.103810411689164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.388759144879916

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
103.50080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0324031                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.710   1.847   0.972  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.365   0.761  -0.042  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.909   0.274   0.099  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.058   1.417  -0.186  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.133   1.790   0.737  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.912   1.211   1.790  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.389   3.022   0.269  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.457   3.632   1.380  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.360   2.778  -1.036  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.229   3.034  -2.094  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.816   2.217  -1.034  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.730   3.253  -0.672  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.179   1.702  -2.434  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.121   0.270  -2.358  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.630  -0.092  -1.054  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.046   0.066  -1.149  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.839  -0.333  -0.052  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.181  -1.567  -0.840  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.632  -1.998   0.551  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.750  -2.508   1.469  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.561  -3.118   0.408  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.858  -2.749  -0.036  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.828  -3.895   0.115  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.222  -1.522  -0.470  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.566  -0.916  -0.866  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.482  -0.463  -2.334  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.598  -1.897  -0.768  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.998   0.975  -0.155  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.552   1.492   1.995  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.102   2.745   0.821  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.761   2.135   0.872  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.531   1.174  -1.043  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.063  -0.072   0.097  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.782  -0.067   1.135  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.161   3.774   0.047  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.988   4.522   1.028  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.194   2.925   1.775  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.177   3.933   2.223  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.860   3.264   0.289  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.196   1.993  -2.724  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.516   2.022  -3.242  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.893  -1.423   0.007  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.483   0.096   0.887  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.856   0.034  -0.221  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.400  -1.777  -1.583  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.999  -2.239  -1.130  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.159  -1.166   1.078  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.418  -1.696   1.763  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.339  -3.297   0.989  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.338  -2.916   2.399  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.944  -3.895  -0.267  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.450  -3.593   1.393  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.317  -4.811   0.435  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.310  -4.132  -0.840  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.584  -3.668   0.874  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.439  -0.779  -0.556  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.450  -0.094  -2.689  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.731   0.320  -2.489  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.223  -1.306  -2.988  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.499  -2.494  -1.530  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.589   1.172   0.743  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.018   0.635   0.161  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   25   34                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   35                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   28                                             
CONECT   12   11   39                                                       
CONECT   13   11   14   40   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   42   43   44                                             
CONECT   18   15   19   45   46                                             
CONECT   19   18   20   21   47                                             
CONECT   20   19   48   49   50                                             
CONECT   21   19   22   51   52                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   53   54   55                                             
CONECT   24   22   25   56                                                  
CONECT   25   24   26   27    3                                             
CONECT   26   25   57   58   59                                             
CONECT   27   25   60                                                       
CONECT   28   15   11   61   62                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₇

Average Mass

398.4960 Da

Monoisotopic Mass

398.23045 Da

IUPAC Name

(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

Traditional Name

(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@](O[H])(\C([H])=C(C([H])([H])[H])\C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@](OC([H])([H])[H])(OC1([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+,16+,19-,20-,21-/s2

InChI Key

JLVZVGQWWZKQQV-GUFZQSNPNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora chalcea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.15	ChemAxon
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.5 m³·mol⁻¹	ChemAxon
Polarizability	42.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione (NP0324031)

MOL for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

3D MOL for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

3D SDF for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

3D-SDF for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

PDB for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

3D PDB for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

SMILES for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

INCHI for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

Structure for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)

3D Structure for NP0324031 ((1r,3s,6s,7r,8e,11r,13r)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione)