NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one (NP0220199)

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Record Information

Version

2.0

Created at

2022-09-05 21:26:24 UTC

Updated at

2022-09-05 21:26:24 UTC

NP-MRD ID

NP0220199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

Description

Bahamaolide B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Bahamaolide B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223262D          

 50 50  0  0  1  0            999 V2000
    4.0062    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    5.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5471    5.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    5.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2467    3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484    1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8486   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -4.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6607   -4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -4.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7610   -5.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8589   -4.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -3.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -3.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0620   -2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7285   -0.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7353    1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    2.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0814    3.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    4.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1541    4.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    5.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7573    5.8742    0.0000 C   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  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  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END


  Mrv1652309052223262D          

 50 50  0  0  1  0            999 V2000
    4.0062    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    5.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5471    5.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    5.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2467    3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484    1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8486   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -4.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6607   -4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -4.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -4.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7610   -5.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8589   -4.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -3.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -3.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0620   -2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7285   -0.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7353    1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    2.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0814    3.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    4.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1541    4.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    5.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7573    5.8742    0.0000 C   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  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  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0220199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)\C=C\C=C\C=C\C=C\C=C\C=CC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11-,16-14+/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1

> <INCHI_KEY>
OLPMWTXTIALTJI-OIJGFXDKSA-N

> <FORMULA>
C39H64O11

> <MOLECULAR_WEIGHT>
708.93

> <EXACT_MASS>
708.444862881

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.4614503336179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-(propan-2-yl)-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

> <JCHEM_LOGP>
0.9589527416666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.576703383499886

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194363353961084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.74519568276472

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999998

> <JCHEM_REFRACTIVITY>
202.17810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.478  11.894   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.815  11.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.146  11.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.820   9.589   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.355   9.460   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.844   9.067   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.489  10.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.108   8.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.506   7.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.394   6.284   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.487   5.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.890   3.712   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.546   2.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.417   0.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.557  -0.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.911  -2.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.517  -3.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.639  -4.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.553  -5.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.295  -6.881   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.902  -7.537   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.433  -8.982   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.415  -7.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.882  -8.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.887  -9.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.347  -7.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.858  -7.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.337  -9.007   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.460  -6.912   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.196  -6.033   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.210  -7.216   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.103  -4.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.215  -3.690   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.116  -4.464   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.560  -2.296   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.156  -0.810   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.360  -1.083   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.016   0.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.145   2.258   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.372   2.520   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.538   3.747   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.184   5.145   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.152   5.910   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.063   6.410   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.148   7.502   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.154   8.679   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.407   8.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.800   9.046   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.286   9.450   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.014  10.965   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    4   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₁

Average Mass

708.9300 Da

Monoisotopic Mass

708.44486 Da

IUPAC Name

(3E,5E,7E,9E,11E,13Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-(propan-2-yl)-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

Traditional Name

(3E,5E,7E,9E,11E,13Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)\C=C\C=C\C=C\C=C\C=C\C=CC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C

InChI Identifier

InChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11-,16-14+/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1

InChI Key

OLPMWTXTIALTJI-OIJGFXDKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.96	ChemAxon
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	208.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	202.18 m³·mol⁻¹	ChemAxon
Polarizability	81.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28529404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59052875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one (NP0220199)

MOL for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

3D MOL for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

3D SDF for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

3D-SDF for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

PDB for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

3D PDB for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

SMILES for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

INCHI for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

Structure for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)

3D Structure for NP0220199 ((3e,5e,7e,9e,11e,13z,16r,18s,20s,22s,24s,26r,28s,30s,32s,35s,36s)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one)