NP-MRD: Showing NP-Card for Spirolide E (NP0337418)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 10:46:35 UTC

Updated at

2024-09-11 10:46:36 UTC

NP-MRD ID

NP0337418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spirolide E

Description

Based on a literature review very few articles have been published on Spirolide E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313182D          

 52 56  0  0  0  0            999 V2000
    7.8023   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.5075    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
    7.2720   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -5.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -5.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -6.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -5.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -5.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -3.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 27  2  2  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  5  1  0  0  0  0
 30 22  2  0  0  0  0
 31  6  1  0  0  0  0
 31 23  2  0  0  0  0
 32  7  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  2  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36  9  1  0  0  0  0
 36 30  1  0  0  0  0
 37 23  1  0  0  0  0
 37 34  1  0  0  0  0
 38 12  1  0  0  0  0
 39 31  1  0  0  0  0
 40  8  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 20  1  0  0  0  0
 43 40  1  0  0  0  0
 44 25  1  0  0  0  0
 45 36  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 48 40  1  0  0  0  0
 49 26  1  0  0  0  0
 49 42  1  0  0  0  0
 50 37  1  0  0  0  0
 50 39  1  0  0  0  0
 51 33  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  1  0  0  0  0
M  END


  Mrv2104 05262313182D          

 52 56  0  0  0  0            999 V2000
    7.8023   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.5075    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
    7.2720   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -5.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -5.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -6.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -5.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -5.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -3.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 27  2  2  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  5  1  0  0  0  0
 30 22  2  0  0  0  0
 31  6  1  0  0  0  0
 31 23  2  0  0  0  0
 32  7  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  2  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36  9  1  0  0  0  0
 36 30  1  0  0  0  0
 37 23  1  0  0  0  0
 37 34  1  0  0  0  0
 38 12  1  0  0  0  0
 39 31  1  0  0  0  0
 40  8  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 20  1  0  0  0  0
 43 40  1  0  0  0  0
 44 25  1  0  0  0  0
 45 36  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 48 40  1  0  0  0  0
 49 26  1  0  0  0  0
 49 42  1  0  0  0  0
 50 37  1  0  0  0  0
 50 39  1  0  0  0  0
 51 33  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+

> <INCHI_KEY>
RDTLSGRUBWUGCJ-JBASAIQMNA-N

> <FORMULA>
C43H67NO8

> <MOLECULAR_WEIGHT>
726.008

> <EXACT_MASS>
725.486668121

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.84438690287017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5^{7}.2^{5}]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.795152771083006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.134006705119464

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943222287674114

> <JCHEM_PKA_STRONGEST_BASIC>
10.21957592925025

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
205.60520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5^{7}.2^{5}]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.564  -5.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.680  -4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.564  -3.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.572  -9.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.595  -9.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.437 -10.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.078  -8.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.171  -4.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.091  -7.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.347  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.681  -2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.058  -3.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.679  -2.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.508  -5.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.655  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.531  -4.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.498  -4.504   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.449  -7.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.925  -6.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.346  -2.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.058  -6.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.509  -8.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.631  -7.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.101  -1.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.861 -10.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.574  -2.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.107  -9.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.585  -7.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.932  -9.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.551  -7.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.012  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.035  -7.130   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.541  -6.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.101  -8.200   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.045  -8.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.014  -3.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.111 -10.621   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.655  -4.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.014  -4.771   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.091  -7.911   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.679  -5.541   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      15.618  -1.074   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      14.628  -9.647   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.348  -2.461   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.004 -12.157   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.182  -6.218   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.385  -9.376   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.417  -9.804   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.012  -4.771   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.567  -6.446   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   40                                                            
CONECT    9    1   36                                                       
CONECT   10   11   12                                                       
CONECT   11   10   27                                                       
CONECT   12   10   38                                                       
CONECT   13   17   28                                                       
CONECT   14   16   33                                                       
CONECT   15   18   34                                                       
CONECT   16   14   40                                                       
CONECT   17   13   41                                                       
CONECT   18   15   41                                                       
CONECT   19   20   42                                                       
CONECT   20   19   43                                                       
CONECT   21   27   33                                                       
CONECT   22   30   35                                                       
CONECT   23   31   37                                                       
CONECT   24   29   42                                                       
CONECT   25   28   44                                                       
CONECT   26   29   49                                                       
CONECT   27    2   11   21                                                  
CONECT   28    3   13   25                                                  
CONECT   29    4   24   26                                                  
CONECT   30    5   22   36                                                  
CONECT   31    6   23   39                                                  
CONECT   32    7   34   35                                                  
CONECT   33   14   21   51                                                  
CONECT   34   15   32   37                                                  
CONECT   35   22   32   41                                                  
CONECT   36    9   30   45                                                  
CONECT   37   23   34   50                                                  
CONECT   38   12   41   46                                                  
CONECT   39   31   47   50                                                  
CONECT   40    8   16   43   48                                             
CONECT   41   17   18   35   38                                             
CONECT   42   19   24   49   52                                             
CONECT   43   20   40   51   52                                             
CONECT   44   25                                                            
CONECT   45   36                                                            
CONECT   46   38                                                            
CONECT   47   39                                                            
CONECT   48   40                                                            
CONECT   49   26   42                                                       
CONECT   50   37   39                                                       
CONECT   51   33   43                                                       
CONECT   52   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇NO₈

Average Mass

726.0080 Da

Monoisotopic Mass

725.48667 Da

IUPAC Name

5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5^{7}.2^{5}]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1

InChI Identifier

InChI=1/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+

InChI Key

RDTLSGRUBWUGCJ-JBASAIQMNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	5.8	ChemAxon
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.54 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	205.61 m³·mol⁻¹	ChemAxon
Polarizability	83.84 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Spirolide E (NP0337418)

MOL for NP0337418 (Spirolide E)

3D MOL for NP0337418 (Spirolide E)

3D SDF for NP0337418 (Spirolide E)

3D-SDF for NP0337418 (Spirolide E)

PDB for NP0337418 (Spirolide E)

3D PDB for NP0337418 (Spirolide E)

SMILES for NP0337418 (Spirolide E)

INCHI for NP0337418 (Spirolide E)

Structure for NP0337418 (Spirolide E)

3D Structure for NP0337418 (Spirolide E)