NP-MRD: Showing NP-Card for 4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid (NP0230381)

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Record Information

Version

2.0

Created at

2022-09-06 10:48:58 UTC

Updated at

2022-09-06 10:48:58 UTC

NP-MRD ID

NP0230381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid

Description

4-(2-{2-Ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl)-3-methoxy-2-methylpentanoic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid is found in Streptomyces cinnamonensis. Based on a literature review very few articles have been published on 4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl)-3-methoxy-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212482D          

 58 63  0  0  0  0            999 V2000
   -3.1881    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -4.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -4.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -7.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -8.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -9.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -9.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -5.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -4.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 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
 35 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
 41 43  1  0  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 45 56  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
 35 57  1  0  0  0  0
 34 58  1  0  0  0  0
  3 58  1  0  0  0  0
M  END

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
   -0.0152    0.5665    5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    0.2714    3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1719   -0.5427    0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6533   -0.7277    0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7305   -1.6888   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.0090   -0.9191 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7823   -0.8084   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -2.5715   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -1.6305   -3.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -0.3897   -3.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.8199   -3.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -0.4633   -3.2473 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    0.7495   -3.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139    0.5967   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192    1.7593   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    2.8302   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333    3.9124   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670    3.9524   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8157    2.8927   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6678    1.2214    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3354    0.7648   -0.8964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2423    0.4066   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -1.0297   -2.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6343   -1.3077   -3.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582   -1.3903   -1.9878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9182   -2.9154   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -0.9805   -0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3079   -0.9528    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9904   -2.2962    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7920    1.4499   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    1.6401   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0230381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(CCC(O1)C1(C)CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(O)=O)O1)C1OC(CC1C)C1OC(O)(COC(O)=NCCC2=CC=CC=C2)C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C45H71NO12/c1-10-43(18-16-35(55-43)42(8)19-20-44(58-42)24-33(47)29(5)38(56-44)30(6)37(52-9)31(7)40(48)49)39-27(3)23-34(54-39)36-26(2)22-28(4)45(51,57-36)25-53-41(50)46-21-17-32-14-12-11-13-15-32/h11-15,26-31,33-39,47,51H,10,16-25H2,1-9H3,(H,46,50)(H,48,49)

> <INCHI_KEY>
YCQYVMAXZSDMGK-UHFFFAOYSA-N

> <FORMULA>
C45H71NO12

> <MOLECULAR_WEIGHT>
818.058

> <EXACT_MASS>
817.49762673

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.77505093685923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid

> <JCHEM_LOGP>
6.408253491206071

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.331176704088299

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.167715300362869

> <JCHEM_PKA_STRONGEST_BASIC>
3.5299049676199408

> <JCHEM_POLAR_SURFACE_AREA>
174.95999999999998

> <JCHEM_REFRACTIVITY>
215.26290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.951   1.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.475  -0.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.969  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.445  -1.822   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.540  -3.068   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.445  -4.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.969  -5.778   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.463  -6.098   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.987  -7.563   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.627  -6.840   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.039  -8.776   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.486  -8.562   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.435  -9.776   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.960  -9.561   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.858 -11.204   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.806 -12.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.229 -13.845   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.177 -15.058   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.702 -14.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.650 -16.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.073 -17.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.548 -17.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.600 -16.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.017  -8.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.541 -10.172   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.523  -8.387   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.999  -6.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.506  -6.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.909  -3.838   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.909  -2.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.155  -1.392   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.808   1.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.302   1.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.140  -3.231   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.450  -4.565   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.680  -5.898   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.990  -4.565   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.760  -5.898   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.760  -3.231   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.562  -0.983   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32   58                                             
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27                                                            
CONECT   29    6   30                                                       
CONECT   30   29    4   31                                                  
CONECT   31   30                                                            
CONECT   32    3   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   58                                                  
CONECT   35   34   36   37   57                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   56   57                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   56                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   45   39                                                       
CONECT   57   39   35                                                       
CONECT   58   34    3                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoate	Generator

Chemical Formula

C₄₅H₇₁NO₁₂

Average Mass

818.0580 Da

Monoisotopic Mass

817.49763 Da

IUPAC Name

4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-C-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(CCC(O1)C1(C)CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(O)=O)O1)C1OC(CC1C)C1OC(O)(COC(O)=NCCC2=CC=CC=C2)C(C)CC1C

InChI Identifier

InChI=1S/C45H71NO12/c1-10-43(18-16-35(55-43)42(8)19-20-44(58-42)24-33(47)29(5)38(56-44)30(6)37(52-9)31(7)40(48)49)39-27(3)23-34(54-39)36-26(2)22-28(4)45(51,57-36)25-53-41(50)46-21-17-32-14-12-11-13-15-32/h11-15,26-31,33-39,47,51H,10,16-25H2,1-9H3,(H,46,50)(H,48,49)

InChI Key

YCQYVMAXZSDMGK-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces cinnamonensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Monocyclic benzene moiety
Oxane
Benzenoid
Oxolane
Carbamic acid ester
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
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	6.41	ChemAxon
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	3.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.96 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	215.26 m³·mol⁻¹	ChemAxon
Polarizability	89.78 Å³	ChemAxon
Number of Rings	6	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

2321852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3060960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid (NP0230381)

MOL for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D MOL for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D SDF for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D-SDF for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

PDB for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D PDB for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

SMILES for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

INCHI for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

Structure for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)

3D Structure for NP0230381 (4-(2-{2-ethyl-5'-[6-hydroxy-3,5-dimethyl-6-({[(2-phenylethyl)-c-hydroxycarbonimidoyl]oxy}methyl)oxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid)