NP-MRD: Showing NP-Card for 5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0215024)

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Record Information

Version

2.0

Created at

2022-09-05 14:28:54 UTC

Updated at

2022-09-05 14:28:55 UTC

NP-MRD ID

NP0215024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Description

3,6,15-Tris(butan-2-yl)-5,8,17,20,23-pentahydroxy-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-21-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione is found in Lissoclinum bistratum. 3,6,15-Tris(butan-2-yl)-5,8,17,20,23-pentahydroxy-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-21-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521442D          

 57 59  0  0  0  0            999 V2000
    7.5773   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    6.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    6.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    7.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    8.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    7.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    8.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381    5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231    3.5904    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 16 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    6.6646    0.5433    3.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    0.1544    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.9211    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.3080    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -2.1115    2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1291   -0.3839   -0.4678 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1713   -0.2872   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.5827   -1.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6265   -1.9460   -1.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.5739   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -3.2509   -2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.5148   -0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6604   -3.2030    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -4.6474    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -2.9827    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -3.0187   -1.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -3.8674   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -5.0273   -1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -3.7145   -0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3293   -4.9102    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -5.8357   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -5.0848   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1842   -2.5626   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3661   -1.3481   -0.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0951   -2.2238    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3904    0.9393    3.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3890    5.4223    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    4.3260   -0.8977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1132    5.7670   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    5.8396    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    4.4055    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    3.6683   -0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    2.6576   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9753   -0.9077   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.5336   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171521442D          

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M  END
> <DATABASE_ID>
NP0215024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)CC)C(C)C)C(C)OC(C)(C)C=C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)

> <INCHI_KEY>
VQSXQFYRJRZCOR-UHFFFAOYSA-N

> <FORMULA>
C42H71N7O8

> <MOLECULAR_WEIGHT>
802.071

> <EXACT_MASS>
801.536412274

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.01604129748331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,15-tris(butan-2-yl)-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-21-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.1145781323333326

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.085885826163473

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644410086472044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.887913864099264

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
215.17880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.144  -2.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.641  -0.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.215  11.669   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.048   8.456   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.022  -0.153   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.900  -0.371   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.422   1.752   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.462  10.288   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.086   9.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.553  11.826   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.530  11.706   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.132  12.352   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.788  12.594   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.648  14.128   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.115  13.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.509  15.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.182  14.267   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.828  15.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.431  10.124   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.276   8.198   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.643   6.702   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   54                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36    5   38                                                  
CONECT   38   37                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   24   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   20   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52                                                            
CONECT   54   16   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₁N₇O₈

Average Mass

802.0710 Da

Monoisotopic Mass

801.53641 Da

IUPAC Name

3,6,15-tris(butan-2-yl)-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-21-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

Traditional Name

21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosane-2,5,8,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)CC)C(C)C)C(C)OC(C)(C)C=C)C(C)CC

InChI Identifier

InChI=1S/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)

InChI Key

VQSXQFYRJRZCOR-UHFFFAOYSA-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
Lissoclinum bistratum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	3.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	215.18 m³·mol⁻¹	ChemAxon
Polarizability	89.02 Å³	ChemAxon
Number of Rings	3	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

74000099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0215024)

MOL for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D MOL for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D SDF for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D-SDF for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

PDB for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D PDB for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

SMILES for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

INCHI for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

Structure for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D Structure for NP0215024 (5,8,17,20,23-pentahydroxy-21-isopropyl-18-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-3,6,15-tris(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)