NP-MRD: Showing NP-Card for Merocyclophane B (NP0010797)

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Record Information

Version

2.0

Created at

2021-01-05 20:38:15 UTC

Updated at

2021-07-15 17:07:06 UTC

NP-MRD ID

NP0010797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merocyclophane B

Provided By

NPAtlas

Description

Merocyclophane B is found in Nostoc sp. UIC 10062. Based on a literature review very few articles have been published on (2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 95 97  0  0  0  0            999 V2000
   -7.3750    0.4857    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    0.2891    1.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0394    0.8883    0.7371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7328    0.1700    0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7113    0.6711   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3910    2.1455   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2619    2.7760   -1.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8343    2.6849   -1.8572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9031    3.6126   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8366    2.8642   -0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5498    3.0022   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217    4.3199   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.8966   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.4320    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.3929    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.1909    2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.2309   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.2183   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.2047   -2.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2598   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -1.3108    0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6449   -0.7283    1.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3099    0.2888    0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5329    0.8853    0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2016    1.5739    2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.5907    0.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5888   -3.5960   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5495   -4.6096    0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2956   -3.9234    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1395   -4.1144   -0.2720 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0726   -2.8133   -1.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4488   -3.2591   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.0260   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.9247   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3902   -1.2781    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.1723    1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3113    4.1368   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9742    0.7228    2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.2283   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9405   -1.7972   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.2262    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5613    1.1110   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1511   -2.4031    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -2.9541    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -4.1072   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -3.0534   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -5.2146    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -5.3544   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -4.2673    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.8281    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -5.0073   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -4.1171    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3047   -2.4899   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -3.7303   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
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    1.5315    1.8966   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6490    0.3929    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121343D          

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 31 90  1  1  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 34 94  1  0  0  0  0
 39 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C1=C([H])C(=O)C(=C(O[H])C1=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1

> <INCHI_KEY>
CRPYYHQISGFROO-XDZXDJIYSA-N

> <FORMULA>
C36H54O5

> <MOLECULAR_WEIGHT>
566.823

> <EXACT_MASS>
566.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.06128516764467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
11.023238280000003

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.835419974570634

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.347896922585876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951628035206306

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
170.01860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   -7.3750    0.4857    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    0.2891    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394    0.8883    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328    0.1700    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113    0.6711   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3910    2.1455   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    2.7760   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    2.6849   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    3.6126   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.8642   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    3.0022   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217    4.3199   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.8966   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.4320    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.3929    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.1909    2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.2309   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.2183   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.2047   -2.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2598   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -1.3108    0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6449   -0.7283    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    0.2888    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.8853    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.5739    2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.5907    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5495   -4.6096    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.9234    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -4.1144   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4488   -3.2591   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1141   -1.9247   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2484    3.1086   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    4.7279    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    5.0737   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    4.1368   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    1.7631    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.7228    2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.2283   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.4356   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.7972   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.2262    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -1.5374    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -0.1106   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.1110   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    0.0561    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.5973    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    0.9113    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209    2.4335    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    1.9307    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5073   -4.1072   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -3.0534   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -5.2146    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -5.3544   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -4.2673    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.8281    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0252   -2.1892   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.4899   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -3.7303   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -4.0921   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.4418   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.4748    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 37  5  1  0
 20 13  1  0
 40 33  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  6
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 16 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  6
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 22 72  1  0
 23 73  1  0
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 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  1
 32 91  1  0
 32 92  1  0
 32 93  1  0
 34 94  1  0
 39 95  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.375   0.486   3.182  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.965   0.289   1.803  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.039   0.888   0.737  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.733   0.170   0.865  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.711   0.671  -0.171  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.391   2.146  -0.041  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.262   2.776  -1.378  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.834   2.685  -1.857  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.903   3.613  -1.109  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.837   2.864  -0.386  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.550   3.002  -0.992  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.222   4.320  -0.672  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.532   1.897  -0.666  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.736   1.432   0.603  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.649   0.393   0.949  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.575   0.191   2.391  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.411  -0.231  -0.008  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.228   0.218  -1.312  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.851  -0.205  -2.543  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.303   1.260  -1.607  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.395  -1.311   0.313  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.645  -0.728   1.039  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.310   0.289   0.153  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.533   0.885   0.786  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.202   1.574   2.067  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.933  -2.591   0.960  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.589  -3.596  -0.090  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.550  -4.610   0.319  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.296  -3.923   0.722  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.140  -4.114  -0.272  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.073  -2.813  -1.074  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.449  -3.259  -2.477  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.182  -2.026  -0.866  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.114  -1.925  -1.780  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.309  -1.042  -1.542  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.031  -1.158  -2.634  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.526  -0.265  -0.320  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.599  -0.396   0.594  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.449   0.169   1.939  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.390  -1.278   0.352  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.669  -1.172   1.462  0.00  0.00           O+0
HETATM   42  H   UNK     0      -6.994   1.506   3.363  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.138   0.273   3.961  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.556  -0.271   3.354  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.088  -0.801   1.646  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.954   0.763   1.807  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.482   0.842  -0.255  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.931   1.949   1.036  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.842  -0.915   0.674  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.286   0.284   1.868  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.391   0.758  -1.061  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.392   2.277   0.464  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.106   2.668   0.622  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.874   2.189  -2.121  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.560   3.851  -1.398  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.430   1.662  -1.721  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.802   2.902  -2.966  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.522   4.354  -1.841  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.546   4.222  -0.410  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.152   1.821  -0.313  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.770   3.251   0.654  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.248   3.109  -2.056  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.887   4.728   0.308  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.123   5.074  -1.484  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.311   4.137  -0.583  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.275   1.763   1.593  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.974   0.723   2.942  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.593   0.228  -3.366  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.373   1.436  -2.730  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.941  -1.797  -0.546  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.314  -0.226   1.960  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.309  -1.537   1.337  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.590  -0.111  -0.835  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.561   1.111  -0.022  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.259   0.056   1.035  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.015   1.597   0.074  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.740   0.911   2.812  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.521   2.434   1.868  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.150   1.931   2.535  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.151  -2.403   1.689  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.830  -2.954   1.562  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.507  -4.107  -0.494  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.193  -3.053  -0.971  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.899  -5.215   1.207  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.396  -5.354  -0.489  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.929  -4.267   1.739  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.408  -2.828   0.846  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.270  -5.007  -0.874  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.789  -4.117   0.336  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.025  -2.189  -0.895  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.305  -2.490  -3.239  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.420  -3.730  -2.414  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.277  -4.092  -2.732  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.228  -2.442  -2.787  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.258  -0.475   2.685  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   37   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   58   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   13   62                                             
CONECT   12   11   63   64   65                                             
CONECT   13   11   14   20                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   67                                                       
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   68                                                       
CONECT   20   18   13   69                                                  
CONECT   21   17   22   26   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   77   78   79                                             
CONECT   26   21   27   80   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   84   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   88   89                                             
CONECT   31   30   32   33   90                                             
CONECT   32   31   91   92   93                                             
CONECT   33   31   34   40                                                  
CONECT   34   33   35   94                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38    5                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   95                                                       
CONECT   40   38   41   33                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   39                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

RDKit          3D

95 97  0  0  0  0  0  0  0  0999 V2000
   -7.3750    0.4857    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    0.2891    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394    0.8883    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328    0.1700    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113    0.6711   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3910    2.1455   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    2.7760   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    2.6849   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    3.6126   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.8642   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    3.0022   -0.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2217    4.3199   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.8966   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.4320    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.3929    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.1909    2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.2309   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.2183   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.2047   -2.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2598   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -1.3108    0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3099    0.2888    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.8853    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.5739    2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.5907    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5495   -4.6096    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.9234    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -4.1144   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4488   -3.2591   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5557   -0.2708    3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2749    1.7631    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5930    0.2283   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9405   -1.7972   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4196   -3.7303   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2279   -2.4418   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.4748    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  1
 32 91  1  0
 32 92  1  0
 32 93  1  0
 34 94  1  0
 39 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₅

Average Mass

566.8230 Da

Monoisotopic Mass

566.39712 Da

IUPAC Name

(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione

Traditional Name

(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9(26),11,20,23-pentaene-10,25-dione

CAS Registry Number

Not Available

SMILES

CCCC[C@H]1CCCCC[C@@H](C)C2=CC(=O)C([C@@H](CCCC)CCCCC[C@@H](C)C3=CC(O)=C1C(O)=C3)=C(O)C2=O

InChI Identifier

InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1

InChI Key

CRPYYHQISGFROO-XDZXDJIYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nostoc sp. UIC 10062	NPAtlas	22571940

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	7.91	ALOGPS
logP	11.02	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	6.35	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.02 m³·mol⁻¹	ChemAxon
Polarizability	66.06 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

NPAtlas ID

NPA001067

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62706358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Merocyclophane B (NP0010797)

MOL for NP0010797 (Merocyclophane B)

3D MOL for NP0010797 (Merocyclophane B)

3D SDF for NP0010797 (Merocyclophane B)

3D-SDF for NP0010797 (Merocyclophane B)

PDB for NP0010797 (Merocyclophane B)

3D PDB for NP0010797 (Merocyclophane B)

SMILES for NP0010797 (Merocyclophane B)

INCHI for NP0010797 (Merocyclophane B)

Structure for NP0010797 (Merocyclophane B)

3D Structure for NP0010797 (Merocyclophane B)