NP-MRD: Showing NP-Card for Talarolide B (NP0333100)

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Record Information

Version

2.0

Created at

2024-05-09 00:33:20 UTC

Updated at

2024-09-03 04:21:11 UTC

NP-MRD ID

NP0333100

Natural Product DOI

https://doi.org/10.57994/2399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarolide B

Description

Talarolide B was first documented in 2023 (PMID: 37755100).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01212303092D          

 50 51  0  0  1  0            999 V2000
   -0.4224    5.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2921    1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1685   -1.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9206   -3.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5627   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9240   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -3.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3045    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    2.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
 16 32  2  0  0  0  0
 14 33  1  6  0  0  0
 13 34  2  0  0  0  0
 12 35  1  0  0  0  0
  9 36  2  0  0  0  0
  8 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 43 46  1  1  0  0  0
 41 47  2  0  0  0  0
 38 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  END


  Mrv2104 01212303092D          

 50 51  0  0  1  0            999 V2000
   -0.4224    5.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2921    1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1685   -1.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9206   -3.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5627   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9240   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -3.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3045    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    2.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
 16 32  2  0  0  0  0
 14 33  1  6  0  0  0
 13 34  2  0  0  0  0
 12 35  1  0  0  0  0
  9 36  2  0  0  0  0
  8 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 43 46  1  1  0  0  0
 41 47  2  0  0  0  0
 38 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N7O8/c1-11-20(4)29-32(47)38-22(6)33(48)40(8)23(7)35(50)42(10)27(17-24-12-14-25(43)15-13-24)30(45)36-18-28(44)37-21(5)34(49)41(9)26(16-19(2)3)31(46)39-29/h12-15,19-23,26-27,29,43H,11,16-18H2,1-10H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)/t20-,21-,22+,23-,26+,27-,29+/m0/s1

> <INCHI_KEY>
HSFZBAHMNBPGII-BIUSABGFSA-N

> <FORMULA>
C35H55N7O8

> <MOLECULAR_WEIGHT>
701.866

> <EXACT_MASS>
701.411211759

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70962684757484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9R,12R,15S,21S)-9-[(2S)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_LOGP>
0.28556606199999834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.963805304249133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502183709491266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7065827584844246

> <JCHEM_POLAR_SURFACE_AREA>
197.55999999999997

> <JCHEM_REFRACTIVITY>
185.14810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12R,15S,21S)-9-[(2S)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.788  10.521   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.788   8.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.545   8.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.545   6.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.788   5.901   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.788   4.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.545   3.591   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.545   2.051   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.888   1.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.118  -0.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.551  -0.597   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.086  -0.995   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.368  -2.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.680  -3.595   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.181  -3.252   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.049  -4.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.584  -4.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.452  -5.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.784  -7.070   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.988  -5.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.855  -6.839   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.253  -3.022   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.788  -3.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.656  -1.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.191  -1.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.860  -3.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.395  -3.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.992  -4.640   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.988  -0.477   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.465  -0.248   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.456  -4.525   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.380  -5.912   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.226  -5.067   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.869  -2.809   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.558  -0.541   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.092   2.449   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.818   1.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.879   4.361   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.213   3.591   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.417   4.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.850   3.989   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.080   2.466   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.581   2.123   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.035   0.652   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.536   0.309   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.629   3.252   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.054   4.949   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.879   5.901   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.122   6.671   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.122   8.211   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   44                                                  
CONECT   30   29                                                            
CONECT   31   23                                                            
CONECT   32   16                                                            
CONECT   33   14                                                            
CONECT   34   13                                                            
CONECT   35   12                                                            
CONECT   36    9                                                            
CONECT   37    8                                                            
CONECT   38    7   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   29   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   41                                                            
CONECT   48   38                                                            
CONECT   49    5   50                                                       
CONECT   50   49    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₅N₇O₈

Average Mass

701.8660 Da

Monoisotopic Mass

701.41121 Da

IUPAC Name

(3S,6R,9R,12R,15S,21S)-9-[(2S)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6R,9R,12R,15S,21S)-9-[(2S)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O

InChI Identifier

InChI=1S/C35H55N7O8/c1-11-20(4)29-32(47)38-22(6)33(48)40(8)23(7)35(50)42(10)27(17-24-12-14-25(43)15-13-24)30(45)36-18-28(44)37-21(5)34(49)41(9)26(16-19(2)3)31(46)39-29/h12-15,19-23,26-27,29,43H,11,16-18H2,1-10H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)/t20-,21-,22+,23-,26+,27-,29+/m0/s1

InChI Key

HSFZBAHMNBPGII-BIUSABGFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. CMB-TU011		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	0.29	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.15 m³·mol⁻¹	ChemAxon
Polarizability	73.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Talarolide B (NP0333100)

MOL for NP0333100 (Talarolide B)

3D MOL for NP0333100 (Talarolide B)

3D SDF for NP0333100 (Talarolide B)

3D-SDF for NP0333100 (Talarolide B)

PDB for NP0333100 (Talarolide B)

3D PDB for NP0333100 (Talarolide B)

SMILES for NP0333100 (Talarolide B)

INCHI for NP0333100 (Talarolide B)

Structure for NP0333100 (Talarolide B)

3D Structure for NP0333100 (Talarolide B)