NP-MRD: Showing NP-Card for (3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0225513)

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Record Information

Version

2.0

Created at

2022-09-06 04:15:38 UTC

Updated at

2022-09-06 04:15:38 UTC

NP-MRD ID

NP0225513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

Description

(3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]Undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is found in Streptomyces spiroverticillatus. Based on a literature review very few articles have been published on (3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]Undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206152D          

 54 56  0  0  1  0            999 V2000
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -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  1  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   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103   -3.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  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  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  1  0  0  0  0
 19 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    2.9455   -0.0893   -3.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.9524   -3.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    0.6852   -1.9304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3901    1.6225   -1.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6479    2.9863   -1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    1.4819    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3110    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    0.4546    2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.9814    0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5150   -1.8645    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.0285   -0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1241   -2.3974   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -0.4906    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.4988    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.8008   -0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8592   -2.8053    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -1.5457   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7704   -0.9502   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940   -0.1561   -0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1831    0.9351   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.2562   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -0.8934   -2.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9687   -1.9202   -3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.8428   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144   -1.7501   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1107    0.9963    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9707   -0.2303    2.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3167   -0.7179    3.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    0.6969    1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    0.5482    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -0.6557    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    1.8115    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127    2.0406    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439    2.6919    2.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1799    2.5956    3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2154   -1.2075    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.6627    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.4673   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -2.6136   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.5986    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -0.9292    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4130   -2.5733    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -3.7872    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0706   -3.5231    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062206152D          

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 37 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0225513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)C1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37?,38+,41+/m0/s1

> <INCHI_KEY>
RFCWHQNNCOJYTR-ZHVDTSFVSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.966

> <EXACT_MASS>
766.450342185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.33487849179937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

> <JCHEM_LOGP>
6.011322574666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105479965284875

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.519947236543143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8921722244112074

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
198.75460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

> <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      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.412  -3.224   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.732  -1.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.443  -4.368   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.974  -4.207   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.673  -5.702   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.166  -5.382   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.022  -6.412   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24   36                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28   19                                                       
CONECT   37    3   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44   51                                                  
CONECT   51   50                                                            
CONECT   52   37   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid	Generator

Chemical Formula

C₄₁H₆₆O₁₃

Average Mass

766.9660 Da

Monoisotopic Mass

766.45034 Da

IUPAC Name

(3R,4R,5R,8S,9S,12R)-12-[(3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)C1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C

InChI Identifier

InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37?,38+,41+/m0/s1

InChI Key

RFCWHQNNCOJYTR-ZHVDTSFVSA-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 spiroverticillatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tricarboxylic acid or derivatives
Fatty alcohol
Ketal
Fatty acid ester
Beta-hydroxy acid
Oxane
Hydroxy acid
2-furanone
Beta-hydroxy ketone
Dihydrofuran
Carboxylic acid anhydride
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.01	ChemAxon
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	198.75 m³·mol⁻¹	ChemAxon
Polarizability	83.33 Å³	ChemAxon
Number of Rings	3	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

57643270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163027986

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0225513)

MOL for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D MOL for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D SDF for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D-SDF for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

PDB for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D PDB for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

SMILES for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

INCHI for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

Structure for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D Structure for NP0225513 ((3r,4r,5r,8s,9s,12r)-12-[(3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3r)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)