NP-MRD: Showing NP-Card for (1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate (NP0301983)

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Record Information

Version

2.0

Created at

2022-09-10 15:15:38 UTC

Updated at

2022-09-10 15:15:39 UTC

NP-MRD ID

NP0301983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate

Description

(1S,3S,3aS,4R,5R,6R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydrospiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate is found in Rugelia nudicaulis. Based on a literature review very few articles have been published on (1S,3S,3aS,4R,5R,6R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydrospiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217152D          

 48 51  0  0  1  0            999 V2000
    1.8751   -5.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -3.8199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -0.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0663    0.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2856    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1958    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6679    0.7944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    1.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5484    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    2.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    1.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7017    1.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9457    3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1171    4.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    5.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    6.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9122    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.3636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -0.5830    0.0000 C   0  0  2  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 11  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 24 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  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  1  0  0  0
 48 45  1  6  0  0  0
  8 48  1  0  0  0  0
 18 48  1  0  0  0  0
M  END

     RDKit          3D

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 41 42  1  0
 41 43  1  0
 43 44  1  0
 37 45  1  0
 45 46  1  0
 46 47  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
  9  8  1  0
 45 47  1  6
 23 20  1  0
 45 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  8 58  1  6
 48 98  1  6
 18 67  1  1
 11 59  1  6
 12 60  1  1
 13 61  1  0
 13 62  1  0
 13 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 19 68  1  6
 24 74  1  1
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 37 86  1  1
 41 87  1  6
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 46 96  1  0
 46 97  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
M  END


  Mrv1652309102217152D          

 48 51  0  0  1  0            999 V2000
    1.8751   -5.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -3.8199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -0.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0663    0.0871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2856    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6679    0.7944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    1.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3735    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    2.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    1.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7017    1.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    4.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    4.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1171    4.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    5.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    6.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    5.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.4348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079    0.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9122    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.3636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -0.5830    0.0000 C   0  0  2  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 11  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  6  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 24 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  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  1  0  0  0
 48 45  1  6  0  0  0
  8 48  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]([C@H](C)OC(C)=O)C1=O)[C@@H]([C@@H](OC(=O)\C=C(/C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]21CO1)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O13/c1-11-16(3)32(40)47-29-27-25(24(28(29)39)20(7)45-22(9)37)26(34(10)14-42-34)30(46-23(38)13-18(5)19(6)44-21(8)36)31(35(27)15-43-35)48-33(41)17(4)12-2/h13,16-17,19-20,24-27,29-31H,11-12,14-15H2,1-10H3/b18-13+/t16-,17-,19+,20+,24-,25+,26+,27+,29+,30-,31-,34-,35+/m1/s1

> <INCHI_KEY>
KBIWUMHYWKJJQU-DGKPSGSUSA-N

> <FORMULA>
C35H50O13

> <MOLECULAR_WEIGHT>
678.772

> <EXACT_MASS>
678.32514167

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.44949613485727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,3aS,4R,5R,6R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydrospiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoate

> <JCHEM_LOGP>
3.9481857776666636

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.95844115146554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.91166086198383

> <JCHEM_POLAR_SURFACE_AREA>
173.63000000000002

> <JCHEM_REFRACTIVITY>
166.84320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,3aS,4R,5R,6R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1H-spiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.500 -10.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.948  -8.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.612  -7.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.203  -7.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.834  -5.698   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.278  -6.039   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.257  -4.115   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.134  -2.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.611  -2.236   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.355  -3.209   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.359  -0.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.124   0.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.533   1.958   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.681  -0.520   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.293  -0.171   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.602  -1.083   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.099   1.213   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.726  -0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.113   1.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.016   2.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.697   1.618   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.890   3.832   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.355   3.955   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.598   1.893   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.043   3.583   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.492   4.348   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.509   2.707   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.365   5.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.967   7.542   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.484   7.961   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.070   8.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.552   8.199   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.691  10.110   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.794  11.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415  12.677   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.276  10.766   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.695   0.812   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.481   1.674   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.485   2.982   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.921   4.543   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.075   3.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.036   2.174   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.046   4.660   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.591   5.134   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.307  -0.679   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.798  -1.066   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.717  -2.163   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.823  -1.088   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   48                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   20                                                       
CONECT   24   19   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   24   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   37   46   47   48                                             
CONECT   46   45   47                                                       
CONECT   47   46   45                                                       
CONECT   48   45    8   18                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,3AS,4R,5R,6R,7S,7as)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydrospiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoic acid	Generator

Chemical Formula

C₃₅H₅₀O₁₃

Average Mass

678.7720 Da

Monoisotopic Mass

678.32514 Da

IUPAC Name

Traditional Name

(1S,3S,3aS,4R,5R,6R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]-3,5-bis({[(2R)-2-methylbutanoyl]oxy})-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1H-spiro[indene-4,2'-oxirane]-6-yl (2E,4S)-4-(acetyloxy)-3-methylpent-2-enoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]([C@H](C)OC(C)=O)C1=O)[C@@H]([C@@H](OC(=O)\C=C(/C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]21CO1)[C@@]1(C)CO1

InChI Identifier

InChI=1S/C35H50O13/c1-11-16(3)32(40)47-29-27-25(24(28(29)39)20(7)45-22(9)37)26(34(10)14-42-34)30(46-23(38)13-18(5)19(6)44-21(8)36)31(35(27)15-43-35)48-33(41)17(4)12-2/h13,16-17,19-20,24-27,29-31H,11-12,14-15H2,1-10H3/b18-13+/t16-,17-,19+,20+,24-,25+,26+,27+,29+,30-,31-,34-,35+/m1/s1

InChI Key

KBIWUMHYWKJJQU-DGKPSGSUSA-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
Rugelia nudicaulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Sesquiterpenoid
Oplopane sesquiterpenoid
Fatty acid ester
Alpha-acyloxy ketone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Cyclic ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.95	ChemAxon
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	173.63 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	166.84 m³·mol⁻¹	ChemAxon
Polarizability	71.45 Å³	ChemAxon
Number of Rings	4	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

163052161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate (NP0301983)

MOL for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

3D MOL for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

3D SDF for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

3D-SDF for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

PDB for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

3D PDB for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

SMILES for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

INCHI for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

Structure for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)

3D Structure for NP0301983 ((1s,3s,3as,4r,5r,6r,7s,7as)-1-[(1s)-1-(acetyloxy)ethyl]-3,5-bis({[(2r)-2-methylbutanoyl]oxy})-7-[(2s)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1h-spiro[indene-4,2'-oxiran]-6-yl (2e,4s)-4-(acetyloxy)-3-methylpent-2-enoate)