NP-MRD: Showing NP-Card for (3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0191444)

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Record Information

Version

2.0

Created at

2022-09-04 08:24:20 UTC

Updated at

2022-09-04 08:24:20 UTC

NP-MRD ID

NP0191444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

Description

Kulomoopunalide-2 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone is found in Philinopsis speciosa. Based on a literature review very few articles have been published on Kulomoopunalide-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210242D          

 50 51  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0189   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7726   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046   -2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9935   -4.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3941   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -6.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8953   -4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
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   -4.9836    5.7627    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3731   -3.1287    0.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4623   -4.2991   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -5.4211    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 94  1  0
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 39 99  1  0
 42100  1  6
 48108  1  0
 49109  1  6
 50110  1  0
 50111  1  0
 50112  1  0
  6 58  1  1
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 43101  1  0
 44102  1  0
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 27 80  1  0
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 29 86  1  0
M  END


  Mrv1652309042210242D          

 50 51  0  0  1  0            999 V2000
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669   -1.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0189   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7726   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046   -2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9935   -4.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7167   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   -4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3941   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -6.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8953   -4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0191444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)41(12)31(25(9)15-3)38(48)50-32(23(6)7)36(46)42-21-18-19-27(42)34(44)40(11)30(24(8)14-2)37(47)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
SQJXSQNFTGGEAI-QLLVAUIFSA-N

> <FORMULA>
C38H62N4O8

> <MOLECULAR_WEIGHT>
702.934

> <EXACT_MASS>
702.456764972

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.76217488687782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-3,13-bis[(2S)-butan-2-yl]-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-10,16-bis(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

> <JCHEM_LOGP>
5.894830698666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.82752378315646

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.213668765468423

> <JCHEM_PKA_STRONGEST_BASIC>
1.6840978960199176

> <JCHEM_POLAR_SURFACE_AREA>
146.12

> <JCHEM_REFRACTIVITY>
189.06080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-3,13-bis[(2S)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3H,6H,7H,10H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.637  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.165  -3.088   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.957  -4.614   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.671  -2.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.702  -1.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.109  -2.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.948  -3.782   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.441  -4.102   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.411  -5.246   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.875  -5.132   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.654  -7.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  -6.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.621  -9.268   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.536 -10.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      15.297 -12.957   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.138  -7.861   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    6   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂N₄O₈

Average Mass

702.9340 Da

Monoisotopic Mass

702.45676 Da

IUPAC Name

(3S,6R,7S,10S,13S,16S,21aS)-3,13-bis[(2S)-butan-2-yl]-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-10,16-bis(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

Traditional Name

(3S,6R,7S,10S,13S,16S,21aS)-3,13-bis[(2S)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3H,6H,7H,10H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)41(12)31(25(9)15-3)38(48)50-32(23(6)7)36(46)42-21-18-19-27(42)34(44)40(11)30(24(8)14-2)37(47)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1

InChI Key

SQJXSQNFTGGEAI-QLLVAUIFSA-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
Philinopsis speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Acetylide
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	5.89	ChemAxon
pKa (Strongest Acidic)	5.21	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	189.06 m³·mol⁻¹	ChemAxon
Polarizability	76.76 Å³	ChemAxon
Number of Rings	2	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

10243328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0191444)

MOL for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D MOL for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D SDF for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D-SDF for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

PDB for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D PDB for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

SMILES for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

INCHI for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

Structure for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D Structure for NP0191444 ((3s,6r,7s,10s,13s,16s,21as)-3,13-bis[(2s)-butan-2-yl]-8-hydroxy-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)