NP-MRD: Showing NP-Card for 2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid (NP0321981)

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Record Information

Version

2.0

Created at

2022-09-12 00:28:53 UTC

Updated at

2022-09-12 00:28:53 UTC

NP-MRD ID

NP0321981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid

Description

5-Carbamimidamido-2-[(1-hydroxy-4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4-oxobutylidene)amino]pentanoic acid belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid is found in Bufo gargarizans. 5-Carbamimidamido-2-[(1-hydroxy-4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4-oxobutylidene)amino]pentanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502582D          

 46 50  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   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
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3161   -5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1231   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3780   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6751   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 10 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  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  2  0  0  0  0
 21 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 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
 37 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  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   12.1114    1.0179   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447    0.5766   -1.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    0.4086   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7528   -0.2008    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2707   -0.1423    0.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0551   -1.1020    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    1.2526    0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5819    1.6877    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.2590    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    0.9189    0.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7256   -0.1986    0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0108   -0.0445   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4375   -0.0430   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4545    0.9095   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  6
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 22 69  1  0
 22 70  1  0
 14 61  1  0
 14 62  1  0
 13 59  1  0
 13 60  1  0
 10 58  1  0
  9 57  1  6
  8 55  1  0
  8 56  1  0
  7 53  1  0
  7 54  1  0
  6 51  1  0
  6 52  1  0
  5 50  1  0
  4 48  1  0
  4 49  1  0
  2  1  1  0
 47 96  1  0
 43 93  1  0
 41 91  1  0
 41 92  1  0
 40 89  1  0
 40 90  1  0
 32 85  1  1
 39 88  1  0
 35 87  1  0
 34 86  1  0
M  END


  Mrv1533004241502582D          

 46 50  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   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
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3161   -5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1231   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3780   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6751   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 10 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  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  2  0  0  0  0
 21 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 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
 37 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  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4CC(CCC34C)OC(=O)CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)

> <INCHI_KEY>
VSYAVGJIENUTGR-UHFFFAOYSA-N

> <FORMULA>
C34H50N4O8

> <MOLECULAR_WEIGHT>
642.794

> <EXACT_MASS>
642.362864586

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7633003625676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-(4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
0.45102753609708196

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.117350979855988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2161161663311684

> <JCHEM_PKA_STRONGEST_BASIC>
12.14425954953918

> <JCHEM_POLAR_SURFACE_AREA>
201.13

> <JCHEM_REFRACTIVITY>
179.25669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(4-{[11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.165  -7.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.469  -6.636   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.374  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.469  -4.144   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.165  -3.088   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -17.945  -8.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.914  -9.245   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -17.390 -10.710   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -18.896 -11.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -19.372 -12.494   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -19.927  -9.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.451  -8.421   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   14   20                                             
CONECT   20   19                                                            
CONECT   21   16   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28    5   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-[(1-hydroxy-4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-oxobutylidene)amino]pentanoate	Generator
5-Carbamimidamido-2-[(1-hydroxy-4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutylidene)amino]pentanoate	Generator

Chemical Formula

C₃₄H₅₀N₄O₈

Average Mass

642.7940 Da

Monoisotopic Mass

642.36286 Da

IUPAC Name

5-carbamimidamido-2-(4-{[11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

Traditional Name

5-carbamimidamido-2-(4-{[11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CCC34C)OC(=O)CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)

InChI Key

VSYAVGJIENUTGR-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
Bufo gargarizans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Pyranone
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Secondary carboxylic acid amide
Lactone
Carboxamide group
Carboxylic acid ester
Guanidine
Carboximidamide
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Imine
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.91	ALOGPS
logP	0.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.26 m³·mol⁻¹	ChemAxon
Polarizability	70.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid (NP0321981)

MOL for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0321981 (2-[(4-{[3a-hydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)