NP-MRD: Showing NP-Card for melosuavine F (NP0043038)

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Record Information

Version

1.0

Created at

2021-06-21 00:33:05 UTC

Updated at

2021-06-30 00:18:29 UTC

NP-MRD ID

NP0043038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

melosuavine F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092732 belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system. melosuavine F is found in Melodinus suaveolens. It was first documented in 2013 (Liu, Y. -P., et al.). Based on a literature review very few articles have been published on CHEMBL3092732.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102333D          

 98107  0  0  0  0            999 V2000
    6.0058   -2.7140    4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.5540    3.6665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5647   -3.0070    2.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7858   -4.5133    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -5.3713    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -4.9496    1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4369   -3.5547    0.7421 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.9360   -3.2764   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0102   -1.7559   -0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0840   -1.2953    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2890   -0.3500    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -0.8411    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.0271    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.5185    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.3008    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    2.1195    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2228    1.7639    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0934    1.8671    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    3.1611    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3308   -0.6379   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6598   -1.2846   -3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4312    2.0166   -4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7898    6.0896   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    5.4992   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    3.6552   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8491    2.1850    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98107  0  0  0  0  0  0  0  0999 V2000
    6.0058   -2.7140    4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.5540    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5251   -4.9496    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4742    1.3008    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102333D          

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  3  4  1  0  0  0  0
 43 42  2  0  0  0  0
  4  5  2  0  0  0  0
 42 40  1  0  0  0  0
  5  6  1  0  0  0  0
 40 39  2  0  0  0  0
 39 38  1  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
 25 24  1  0  0  0  0
 31 32  1  0  0  0  0
 12 13  1  0  0  0  0
 32 34  1  0  0  0  0
 24 48  1  0  0  0  0
 34 35  1  0  0  0  0
 13 14  2  0  0  0  0
 32 33  2  0  0  0  0
 18 71  1  0  0  0  0
 47 94  1  0  0  0  0
 47 95  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 26 76  1  0  0  0  0
 25 75  1  0  0  0  0
 20 72  1  0  0  0  0
 50 97  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
 52 98  1  1  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 22 73  1  0  0  0  0
 49 96  1  6  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 37 87  1  0  0  0  0
 43 91  1  0  0  0  0
 42 90  1  0  0  0  0
 39 88  1  0  0  0  0
 41 89  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1[H])[C@]13C(N2[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]2(C([H])=C([H])[C@]([H])(N(C([H])([H])C1([H])[H])[C@]32[H])C1=C([H])C2=C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O6/c1-5-39-11-7-15-45-16-13-42(37(39)45)28-19-24(32(48)20-30(28)44-34(42)25(21-39)35(49)51-3)31-10-12-40(6-2)22-26(36(50)52-4)33-41(14-17-46(31)38(40)41)27-9-8-23(47)18-29(27)43-33/h7-12,18-20,31,37-38,43-44,47-48H,5-6,13-17,21-22H2,1-4H3/t31-,37-,38-,39-,40-,41-,42-/m0/s1

> <INCHI_KEY>
PXSZDFVNDBJNJT-XKDADYKASA-N

> <FORMULA>
C42H46N4O6

> <MOLECULAR_WEIGHT>
702.852

> <EXACT_MASS>
702.341735217

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89280201867417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,19S)-12-ethyl-4-[(1R,12R,15S,19S)-12-ethyl-5-hydroxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
2.850501075037487

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.634561874264412

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.213036838221623

> <JCHEM_PKA_STRONGEST_BASIC>
10.3776209711685

> <JCHEM_POLAR_SURFACE_AREA>
123.60000000000001

> <JCHEM_REFRACTIVITY>
204.68219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19S)-12-ethyl-4-[(1R,12R,15S,19S)-12-ethyl-5-hydroxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98107  0  0  0  0  0  0  0  0999 V2000
    6.0058   -2.7140    4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.5540    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -3.0070    2.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7858   -4.5133    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -5.3713    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -4.9496    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.5547    0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.2764   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.7559   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.2953    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2890   -0.3500    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -0.8411    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.0271    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.5185    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.3008    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    2.1195    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -2.3400    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.9408    1.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.9485    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    2.0181    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    1.7639    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    2.8622    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4602    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    0.2424    1.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2913   -1.1827    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.6393    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -0.7523   -0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5445   -1.3495   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.5944   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.8598   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.0526   -2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -0.4222   -3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    0.1070   -4.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215   -1.5102   -2.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8867   -2.0309   -3.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.2820   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    2.2127   -3.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    3.1664   -3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    4.2008   -4.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    5.0300   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    6.0709   -4.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    4.8337   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    3.7967   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    2.9743   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.8073   -1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4878    2.3376    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    1.5577    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    1.1905    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.7495   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5609   -0.6089    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.3501    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.6058    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3535   -3.7502    4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -2.0812    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -2.4111    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9160   -3.1189    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0660   -6.4383    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -5.5961    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -5.1394    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -3.7118   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.6585   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.4434   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.3621   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    1.8671    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    3.1611    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    2.0152    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -2.7335    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -2.6195    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    1.7215    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    3.0283    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    2.5925    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4969    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.8709    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.6913    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.3097   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.6902   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.6779   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.9901   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.3319   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -0.6379   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -1.9045   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -2.8993   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598   -1.2846   -3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4015   -2.3563   -4.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    2.0166   -4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    4.3454   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    6.0896   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    5.4992   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    3.6552   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    3.4095    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    2.1985   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.1850    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    0.6893    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8872   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -1.6308    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -2.5095    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0
 15 16  1  0
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  3  2  1  1
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 10 11  1  0
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  3  4  1  0
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  6  7  1  0
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 32 33  2  0
 18 71  1  0
 47 94  1  0
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 46 92  1  0
 46 93  1  0
 26 76  1  0
 25 75  1  0
 20 72  1  0
 50 97  1  0
 17 69  1  0
 17 70  1  0
  4 58  1  0
  5 59  1  0
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  6 61  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
  2 56  1  0
  2 57  1  0
 52 98  1  1
  8 62  1  0
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  9 64  1  0
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  1 53  1  0
  1 54  1  0
  1 55  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 22 73  1  0
 49 96  1  6
 30 82  1  0
 30 83  1  0
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 42 90  1  0
 39 88  1  0
 41 89  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.006  -2.714   4.358  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.655  -2.554   3.667  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -3.007   2.166  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.786  -4.513   2.111  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.861  -5.371   1.662  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.525  -4.950   1.142  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.437  -3.555   0.742  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.936  -3.276  -0.596  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.010  -1.756  -0.644  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.084  -1.295   0.834  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.289  -0.350   1.071  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.527  -0.841   1.241  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.749  -0.027   1.476  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.863  -0.519   1.589  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.474   1.301   1.553  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.623   2.119   1.776  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.683  -2.340   1.304  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.818   0.941   1.168  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.434   0.949   1.282  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.595   2.018   1.479  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.223   1.764   1.544  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.584   2.862   1.701  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.330   0.460   1.427  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.844   0.242   1.578  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.291  -1.183   1.390  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.911  -1.639   0.294  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.238  -0.752  -0.897  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.545  -1.349  -2.172  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.039  -1.594  -2.071  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.790  -0.860  -1.095  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.294   0.053  -2.175  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.255  -0.422  -3.199  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.428   0.107  -4.288  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.922  -1.510  -2.737  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.887  -2.031  -3.651  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.767   1.282  -2.268  0.00  0.00           C+0
HETATM   37  N   UNK     0      -4.894   2.213  -3.276  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.887   3.166  -3.178  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.606   4.201  -4.046  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.531   5.030  -3.728  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.181   6.071  -4.541  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.767   4.834  -2.570  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.072   3.797  -1.686  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.143   2.974  -1.996  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.756   1.807  -1.224  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.488   2.338   0.038  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.905   1.558   1.209  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.581   1.190   0.724  0.00  0.00           N+0
HETATM   49  C   UNK     0      -2.753   0.750  -0.687  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.561  -0.609   1.213  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.923  -0.350   1.131  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.106  -2.606   1.662  0.00  0.00           C+0
HETATM   53  H   UNK     0       6.354  -3.750   4.346  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.773  -2.081   3.904  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.918  -2.411   5.407  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.359  -1.501   3.756  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.916  -3.119   4.252  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.737  -4.908   2.460  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.066  -6.438   1.679  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.241  -5.596   0.303  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.782  -5.139   1.927  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.925  -3.712  -0.775  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.259  -3.659  -1.367  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.880  -1.443  -1.234  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.122  -1.362  -1.154  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.093   1.867   2.732  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.293   3.161   1.818  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.335   2.015   0.952  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.681  -2.733   0.279  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.664  -2.619   1.706  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.423   1.722   1.384  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.974   3.028   1.573  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.464   2.592   1.363  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.056   0.497   2.627  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.073  -1.871   2.204  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.185  -2.691   0.240  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.013  -2.310  -2.426  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.718  -0.690  -3.031  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.483  -0.678  -1.862  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.668  -1.990  -3.023  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.800  -2.332  -1.300  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.331  -0.638  -0.167  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.032  -1.905  -1.332  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.361  -2.899  -3.186  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.660  -1.285  -3.859  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.402  -2.356  -4.577  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.431   2.017  -4.114  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.199   4.345  -4.939  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.790   6.090  -5.297  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.934   5.499  -2.357  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.485   3.655  -0.786  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.308   3.410   0.191  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.574   2.199  -0.003  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.849   2.185   2.105  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.527   0.689   1.446  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.785   0.887  -1.179  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.215  -1.631   1.091  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.450  -2.510   2.538  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1   56   57                                             
CONECT    3    2   17   52    4                                             
CONECT    4    3    5   58                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7   60   61                                             
CONECT    7   52    8    6                                                  
CONECT    8    7    9   62   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10   52    9   11   51                                             
CONECT   11   10   18   12                                                  
CONECT   12   11   17   13                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   66   67   68                                             
CONECT   17   12    3   69   70                                             
CONECT   18   19   11   71                                                  
CONECT   19   51   18   20                                                  
CONECT   20   21   19   72                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   73                                                       
CONECT   23   24   21   50                                                  
CONECT   24   23   74   25   48                                             
CONECT   25   26   24   75                                                  
CONECT   26   27   25   76                                                  
CONECT   27   28   49   30   26                                             
CONECT   28   27   29   77   78                                             
CONECT   29   28   79   80   81                                             
CONECT   30   27   31   82   83                                             
CONECT   31   36   30   32                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   84   85   86                                             
CONECT   36   31   45   37                                                  
CONECT   37   38   36   87                                                  
CONECT   38   37   44   39                                                  
CONECT   39   40   38   88                                                  
CONECT   40   42   39   41                                                  
CONECT   41   40   89                                                       
CONECT   42   43   40   90                                                  
CONECT   43   44   42   91                                                  
CONECT   44   45   38   43                                                  
CONECT   45   46   36   44   49                                             
CONECT   46   45   47   92   93                                             
CONECT   47   48   46   94   95                                             
CONECT   48   49   47   24                                                  
CONECT   49   48   27   45   96                                             
CONECT   50   51   23   97                                                  
CONECT   51   19   50   10                                                  
CONECT   52   10    7    3   98                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  214    0
END

RDKit          3D

98107  0  0  0  0  0  0  0  0999 V2000
    6.0058   -2.7140    4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.5540    3.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -3.0070    2.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7858   -4.5133    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -5.3713    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -4.9496    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.5547    0.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.2764   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.7559   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.2953    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2890   -0.3500    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -0.8411    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.0271    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.5185    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    1.3008    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    2.1195    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -2.3400    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.9408    1.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.9485    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    2.0181    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    1.7639    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    2.8622    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4602    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    0.2424    1.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2913   -1.1827    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -1.6393    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -0.7523   -0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5445   -1.3495   -2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.5944   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.8598   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.0526   -2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -0.4222   -3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280    0.1070   -4.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215   -1.5102   -2.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8867   -2.0309   -3.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.2820   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    2.2127   -3.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    3.1664   -3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    4.2008   -4.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    5.0300   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    6.0709   -4.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    4.8337   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    3.7967   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    2.9743   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.8073   -1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4878    2.3376    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    1.5577    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    1.1905    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.7495   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5609   -0.6089    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.3501    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.6058    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3535   -3.7502    4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -2.0812    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182   -2.4111    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.5010    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.1189    4.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -4.9079    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -6.4383    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -5.5961    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -5.1394    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -3.7118   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.6585   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.4434   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.3621   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    1.8671    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    3.1611    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    2.0152    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -2.7335    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -2.6195    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    1.7215    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    3.0283    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    2.5925    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.4969    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.8709    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.6913    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.3097   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.6902   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.6779   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.9901   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.3319   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -0.6379   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -1.9045   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -2.8993   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598   -1.2846   -3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4015   -2.3563   -4.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    2.0166   -4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    4.3454   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    6.0896   -5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    5.4992   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    3.6552   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    3.4095    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    2.1985   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.1850    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    0.6893    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8872   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -1.6308    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -2.5095    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  1
 13 15  1  0
 15 16  1  0
 24 23  1  0
  3  2  1  1
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  7  8  1  0
  8  9  1  0
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 24 74  1  1
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 41 89  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆N₄O₆

Average Mass

702.8520 Da

Monoisotopic Mass

702.34174 Da

IUPAC Name

methyl (1R,12R,19S)-12-ethyl-4-[(1R,12R,15S,19S)-12-ethyl-5-hydroxy-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaen-15-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])[C@]13C(N2[H])=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]2(C([H])=C([H])[C@]([H])(N(C([H])([H])C1([H])[H])[C@]32[H])C1=C([H])C2=C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H46N4O6/c1-5-39-11-7-15-45-16-13-42(37(39)45)28-19-24(32(48)20-30(28)44-34(42)25(21-39)35(49)51-3)31-10-12-40(6-2)22-26(36(50)52-4)33-41(14-17-46(31)38(40)41)27-9-8-23(47)18-29(27)43-33/h7-12,18-20,31,37-38,43-44,47-48H,5-6,13-17,21-22H2,1-4H3/t31-,37-,38-,39-,40-,41-,42-/m0/s1

InChI Key

PXSZDFVNDBJNJT-XKDADYKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melodinus suaveolens	JEOL database	Liu, Y. -P., et al, J. Nat. Prod. 76, 2322 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Plumeran-type alkaloids

Sub Class

Not Available

Direct Parent

Plumeran-type alkaloids

Alternative Parents

Substituents

Plumeran-type alkaloid
Carbazole
Indole or derivatives
Dihydroindole
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Phenol
Aralkylamine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Benzenoid
Enoate ester
Pyrrolidine
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Enamine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	5.13	ALOGPS
logP	2.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	204.68 m³·mol⁻¹	ChemAxon
Polarizability	77.89 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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

31130298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Y. -P., et al. (2013). Liu, Y. -P., et al, J. Nat. Prod. 76, 2322 (2013). J. Nat. Prod..

Showing NP-Card for melosuavine F (NP0043038)

MOL for NP0043038 (melosuavine F)

3D MOL for NP0043038 (melosuavine F)

3D SDF for NP0043038 (melosuavine F)

3D-SDF for NP0043038 (melosuavine F)

PDB for NP0043038 (melosuavine F)

3D PDB for NP0043038 (melosuavine F)

SMILES for NP0043038 (melosuavine F)

INCHI for NP0043038 (melosuavine F)

Structure for NP0043038 (melosuavine F)

3D Structure for NP0043038 (melosuavine F)