NP-MRD: Showing NP-Card for Chrondramide 13E (NP0012038)

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Record Information

Version

2.0

Created at

2021-01-05 21:32:25 UTC

Updated at

2021-07-15 17:10:40 UTC

NP-MRD ID

NP0012038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrondramide 13E

Provided By

NPAtlas

Description

Chrondramide 13E is found in Chondromyces. Based on a literature review very few articles have been published on (7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-6,12-dihydroxy-7-[(1H-indol-3-yl)methyl]-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 92 95  0  0  0  0            999 V2000
   -3.1760    0.6468    3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.1895    2.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2634    1.6753    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    2.1705   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    3.4094   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    1.4526   -0.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3294    2.2492    0.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4168    4.8607   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    5.7201   -3.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    4.1760   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    4.3817   -4.9337 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    3.3297   -2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3601    0.5483   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    1.5376   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -1.8723   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -2.4384    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -1.3800    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    0.3763    5.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.9946    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.8312    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -1.3073   -2.4937 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

 92 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121583D          

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M  END
> <DATABASE_ID>
NP0012038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Br)[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H45BrN4O6/c1-7-32-21(3)14-20(2)15-22(4)34(44)39-23(5)36(46)41(6)30(17-25-19-38-28-11-9-8-10-26(25)28)35(45)40-29(18-33(43)47-32)24-12-13-31(42)27(37)16-24/h8-14,16,19,21-23,29-30,32,38,42H,7,15,17-18H2,1-6H3,(H,39,44)(H,40,45)/b20-14-/t21-,22-,23-,29+,30+,32+/m0/s1

> <INCHI_KEY>
DFOJMCFNHSDGNF-DCNVGBKBSA-N

> <FORMULA>
C36H45BrN4O6

> <MOLECULAR_WEIGHT>
709.682

> <EXACT_MASS>
708.252248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67112115380357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-7-[(1H-indol-3-yl)methyl]-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.498636859333331

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.567758824891689

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103187811920927

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422181646301314

> <JCHEM_POLAR_SURFACE_AREA>
140.82999999999998

> <JCHEM_REFRACTIVITY>
184.08500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -3.1760    0.6468    3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.1895    2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    1.1913    1.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2634    1.6753    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    2.1705   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    3.4094   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    1.4526   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    2.2492    0.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9994    3.1226   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    3.8340   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.6837   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.8607   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    5.7201   -3.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    4.1760   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    4.3817   -4.9337 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    3.3297   -2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    1.4356    0.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.2591    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.6639    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.0204   -0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9118    0.4403   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.2107    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -1.3035   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -1.6404    1.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -0.7805    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -0.6867    3.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.3135    4.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    1.2151    3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.0998    2.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.1123    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -1.2234   -1.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.2748   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -2.2753   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -3.3633   -0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -2.4179   -1.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8754   -1.6026   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -2.3754    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -3.0792    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -3.4797    1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -3.4266   -0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3388   -4.9175   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -2.7564   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -1.5237   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -1.6399   -2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -0.3564   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.1578    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6406   -0.1253    2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.9676    4.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.4388    3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    1.1342    3.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    0.7278    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    2.2740    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776    1.9057    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.1893   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    0.4621   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    2.9923    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    3.7275    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    5.2316   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    5.8326   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    2.8171   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    1.7880    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    0.8021   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    0.5483   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    1.5376   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -1.8723   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -2.4384    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -1.3800    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    0.3763    5.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    1.9946    4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.8312    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -1.3073   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.3080   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -2.0532   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -3.4842   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -1.0022   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.8823   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -2.1887   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -1.7683    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -3.0727   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -5.1510   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -5.5267   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -5.1506    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -3.4465   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.6874    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -2.6764   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.2877   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -0.9988   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    0.5168   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -0.8876    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -0.7144    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    0.9301    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547   -0.5715    1.4000 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 16  9  1  0
 30 22  1  0
 30 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  7 54  1  0
  7 55  1  0
  8 56  1  1
 10 57  1  0
 11 58  1  0
 13 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 35 74  1  6
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  6
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 44 85  1  0
 44 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  1
 47 90  1  0
 47 91  1  0
 47 92  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      -3.176   0.647   3.733  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.638   1.190   2.427  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.676   1.191   1.352  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.263   1.675   0.125  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.111   2.171  -0.353  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.049   3.409  -0.691  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.822   1.453  -0.559  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.329   2.249   0.001  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.999   3.123  -0.961  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.109   3.834  -0.516  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.798   4.684  -1.356  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   4.861  -2.663  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.107   5.720  -3.528  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.337   4.176  -3.118  0.00  0.00           C+0
HETATM   15 Br   UNK     0       0.756   4.382  -4.934  0.00  0.00          Br+0
HETATM   16  C   UNK     0       0.653   3.330  -2.275  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.215   1.436   0.810  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.880   0.259   0.424  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.983  -0.664   1.276  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.454   0.020  -0.862  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.912   0.440  -0.828  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.758  -0.211   0.160  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.559  -1.304  -0.004  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.171  -1.640   1.155  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.789  -0.781   2.103  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.138  -0.687   3.444  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.614   0.314   4.221  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.749   1.215   3.665  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.420   1.100   2.337  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.917   0.112   1.514  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.206  -1.223  -1.550  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.097  -1.275  -2.739  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.320  -2.275  -1.262  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.983  -3.363  -0.992  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.122  -2.418  -1.201  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.875  -1.603  -2.271  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.776  -2.375   0.056  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.951  -3.079   0.432  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.189  -3.480   1.608  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.049  -3.427  -0.538  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.339  -4.918  -0.492  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.356  -2.756  -0.102  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.627  -1.524  -0.845  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.894  -1.640  -2.321  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.635  -0.356  -0.230  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.384  -0.158   1.213  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.641  -0.125   2.022  0.00  0.00           C+0
HETATM   48  H   UNK     0      -2.522   0.968   4.594  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.243  -0.439   3.666  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.151   1.134   3.926  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.686   0.728   2.140  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.400   2.274   2.629  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.478   1.906   1.713  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.673   1.189  -1.628  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.791   0.462  -0.040  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.178   2.992   0.703  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.442   3.728   0.496  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.657   5.232  -1.005  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.806   5.833  -4.487  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.186   2.817  -2.667  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.368   1.788   1.820  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.993   0.802  -1.556  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.360   0.548  -1.847  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.840   1.538  -0.504  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.733  -1.872  -0.907  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.834  -2.438   1.297  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.817  -1.380   3.915  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.895   0.376   5.268  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.354   1.995   4.308  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.742   1.831   1.916  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.146  -1.307  -2.494  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.955  -0.308  -3.316  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.885  -2.053  -3.449  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.337  -3.484  -1.577  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.667  -1.002  -1.821  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.104  -0.882  -2.635  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.165  -2.189  -3.138  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.369  -1.768   0.787  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.841  -3.073  -1.552  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.934  -5.151  -1.404  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.414  -5.527  -0.434  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.912  -5.151   0.444  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.222  -3.446  -0.339  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.326  -2.687   0.976  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.183  -2.676  -2.590  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.019  -1.288  -2.917  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.744  -0.999  -2.624  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.843   0.517  -0.837  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.684  -0.888   1.647  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.507  -0.714   2.943  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.889   0.930   2.291  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.455  -0.572   1.400  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   46   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   54   55                                             
CONECT    8    7    9   17   56                                             
CONECT    9    8   10   16                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   59                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   60                                                  
CONECT   17    8   18   61                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   30                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   22   25                                                  
CONECT   31   20   32   33                                                  
CONECT   32   31   71   72   73                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   74                                             
CONECT   36   35   75   76   77                                             
CONECT   37   35   38   78                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   79                                             
CONECT   41   40   80   81   82                                             
CONECT   42   40   43   83   84                                             
CONECT   43   42   44   45                                                  
CONECT   44   43   85   86   87                                             
CONECT   45   43   46   88                                                  
CONECT   46   45   47    3   89                                             
CONECT   47   46   90   91   92                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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  2 52  1  0
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  7 54  1  0
  7 55  1  0
  8 56  1  1
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 11 58  1  0
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 17 61  1  0
 20 62  1  6
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 23 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 35 74  1  6
 36 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
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 41 80  1  0
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 42 83  1  0
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 44 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  1
 47 90  1  0
 47 91  1  0
 47 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅BrN₄O₆

Average Mass

709.6820 Da

Monoisotopic Mass

708.25225 Da

IUPAC Name

(4R,7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-7-[(1H-indol-3-yl)methyl]-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

Traditional Name

(4R,7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)CC(NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@@H]1C)C1=CC(Br)=C(O)C=C1

InChI Identifier

InChI=1S/C36H45BrN4O6/c1-7-32-21(3)14-20(2)15-22(4)34(44)39-23(5)36(46)41(6)30(17-25-19-38-28-11-9-8-10-26(25)28)35(45)40-29(18-33(43)47-32)24-12-13-31(42)27(37)16-24/h8-14,16,19,21-23,29-30,32,38,42H,7,15,17-18H2,1-6H3,(H,39,44)(H,40,45)/b20-14-/t21-,22-,23-,29?,30+,32+/m0/s1

InChI Key

DFOJMCFNHSDGNF-DCNVGBKBSA-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
Chondromyces	NPAtlas	23959765

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	4.07	ALOGPS
logP	5.5	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	184.08 m³·mol⁻¹	ChemAxon
Polarizability	71.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019890

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrondramide 13E (NP0012038)

MOL for NP0012038 (Chrondramide 13E)

3D MOL for NP0012038 (Chrondramide 13E)

3D SDF for NP0012038 (Chrondramide 13E)

3D-SDF for NP0012038 (Chrondramide 13E)

PDB for NP0012038 (Chrondramide 13E)

3D PDB for NP0012038 (Chrondramide 13E)

SMILES for NP0012038 (Chrondramide 13E)

INCHI for NP0012038 (Chrondramide 13E)

Structure for NP0012038 (Chrondramide 13E)

3D Structure for NP0012038 (Chrondramide 13E)