NP-MRD: Showing NP-Card for Chrondramide 6 (NP0012040)

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Record Information

Version

2.0

Created at

2021-01-05 21:32:28 UTC

Updated at

2021-07-15 17:10:40 UTC

NP-MRD ID

NP0012040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrondramide 6

Provided By

NPAtlas

Description

Chrondramide 6 is found in Chondromyces. Based on a literature review very few articles have been published on Chrondramide 6.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121583D          

113117  0  0  0  0            999 V2000
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  1 62  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2Cl)[C@]2([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)[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C(Cl)N([H])C3=C([H])C([H])=C([H])C([H])=C23)O[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H52Cl2N4O13/c1-18-14-19(2)22(5)59-41(57)34(58-7)31(23-12-13-29(26(43)16-23)60-42-30(39(54)55)32(49)33(50)40(56)61-42)47-37(52)28(17-25-24-10-8-9-11-27(24)46-35(25)44)48(6)38(53)21(4)45-36(51)20(3)15-18/h8-14,16,19-22,28,30-34,40,42,46,49-50,56H,15,17H2,1-7H3,(H,45,51)(H,47,52)(H,54,55)/b18-14-/t19-,20-,21-,22+,28+,30+,31-,32+,33+,34-,40-,42-/m0/s1

> <INCHI_KEY>
HAVFZVFKBRZERX-SOESTTFDSA-N

> <FORMULA>
C42H52Cl2N4O13

> <MOLECULAR_WEIGHT>
891.79

> <EXACT_MASS>
890.2907932

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
90.31596386693121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.3541209176666644

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.720051303590962

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531978772937666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.506710661981174

> <JCHEM_POLAR_SURFACE_AREA>
246.27999999999992

> <JCHEM_REFRACTIVITY>
219.72850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -1.1102   -1.6774   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.0750   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -1.1671    0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1237   -1.9864    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.3998    1.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -3.0868    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -4.2815    0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5966   -4.9679    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -4.2093   -1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1511   -2.9440   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -4.7303   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -4.1006    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -4.7917    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.8462    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -1.6356    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3345   -1.8906    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -0.7069    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1334    1.3264    0.9152 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2914    1.7970    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.0961   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.0560   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5208    2.2445   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.2466    0.7843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978    3.6315    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    4.7071    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    5.2275   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    4.7429   -0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.7565    6.2994   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    7.1030   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    6.9906   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    6.0645   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    5.2592    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6566    1.3412    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.4650    2.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.4087    2.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7032    1.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2792   -0.6312    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    0.4974    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    0.5555    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -0.5325    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601   -0.5934    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1782    0.4064   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7545    0.0617   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771   -1.1846   -1.5391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9955   -1.3975   -2.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4404   -1.2703   -0.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6643   -0.8036   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -0.6225    0.8107 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2392   -0.3414    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2920    0.6709    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1689    1.7769    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3329    2.8259    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8852    1.7104   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -1.7010    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263   -3.1361    1.1406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.7432    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -0.6737   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -2.4089   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.5165   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.3805   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -5.0060   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -4.2237    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -5.5203    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.6997    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -4.9722   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.4169   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -3.1187   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -2.3287   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -5.7341   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -5.9169    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -4.6262    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -4.6046   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   -3.0136    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -2.4895    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.0706   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553   -2.2621   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015   -0.8533    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -2.4288    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    0.0594    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.2433    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    2.8609   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    1.6212    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.2400   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    2.4545   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    3.1155   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.3205   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    2.3746    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    3.6147    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    3.8040    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    6.7857   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    7.8293   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    7.6351   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    6.0119   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    4.5332    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.5359    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -1.5899    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    1.4079    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    1.4731   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    1.3503   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6429   -2.0137   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612   -2.0126   -3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5876   -2.3579   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3953   -1.4219   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -1.3089    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5254   -1.2021    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8127    0.9267    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9823    2.4926   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -2.6683    1.6553 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
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 22 23  2  0
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 24 25  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 38  1  0
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 38 40  1  0
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 47 48  1  0
 48 49  1  0
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 55 56  1  0
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 61 42  1  0
 37 28  1  0
 55 47  1  0
 37 32  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  6
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  9 70  1  6
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 34 97  1  0
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 36 99  1  0
 40100  1  0
 41101  1  1
 43102  1  0
 44103  1  0
 47104  1  6
 49105  1  1
 50106  1  0
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 53109  1  1
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 55111  1  1
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 61113  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      -1.110  -1.677  -1.715  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.919  -2.075  -0.396  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.097  -1.167   0.271  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.124  -1.986   0.685  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.703  -1.400   1.656  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.482  -3.087   0.122  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.083  -4.282   0.006  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.597  -4.968   1.254  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.180  -4.209  -1.061  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.151  -2.944  -1.861  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.476  -4.730  -0.686  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.306  -4.101   0.109  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.621  -4.792   0.396  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.009  -2.846   0.712  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.848  -1.636   0.470  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335  -1.891   0.386  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.560  -0.707   1.601  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.415  -0.789   2.564  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.506   0.202   1.725  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.133   1.326   0.915  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.291   1.797   0.011  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.004   1.096  -0.011  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.174   0.056  -0.748  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.825   1.834  -0.181  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.521   2.244  -1.577  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.847   2.247   0.784  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.098   3.632   1.359  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.098   4.707   0.369  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.030   5.228  -0.244  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -1.705   4.743  -0.007  0.00  0.00          Cl+0
HETATM   31  N   UNK     0       0.406   6.189  -1.067  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.757   6.299  -1.001  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.684   7.103  -1.618  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.030   6.991  -1.349  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.505   6.064  -0.445  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.581   5.259   0.174  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.231   5.358  -0.085  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.657   1.341   1.937  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.580   1.465   2.834  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.335   0.409   2.194  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.841  -0.703   1.477  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.279  -0.631   1.122  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.883   0.497   0.629  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.225   0.556   0.290  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.027  -0.533   0.433  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.360  -0.593   0.131  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.178   0.406  -0.380  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.755   0.062  -1.606  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.377  -1.185  -1.539  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.995  -1.397  -2.775  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.440  -1.270  -0.485  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.664  -0.804  -0.970  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.066  -0.623   0.811  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.239  -0.341   1.518  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.292   0.671   0.635  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.169   1.777   0.229  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.333   2.826   0.907  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.885   1.710  -0.971  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.448  -1.701   0.933  0.00  0.00           C+0
HETATM   60 Cl   UNK     0      -5.426  -3.136   1.141  0.00  0.00          Cl+0
HETATM   61  C   UNK     0      -3.117  -1.743   1.265  0.00  0.00           C+0
HETATM   62  H   UNK     0      -1.588  -0.674  -1.682  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.699  -2.409  -2.283  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.095  -1.517  -2.168  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.170  -0.381  -0.444  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.253  -5.006  -0.334  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.850  -4.224   2.036  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.530  -5.520   1.025  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.883  -5.700   1.687  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.787  -4.972  -1.840  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.112  -2.417  -1.717  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.120  -3.119  -2.981  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.253  -2.329  -1.679  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.807  -5.734  -1.092  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.457  -5.917   0.356  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.928  -4.626   1.448  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.381  -4.605  -0.358  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.109  -3.014   1.850  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.967  -2.490   0.650  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.600  -1.071  -0.451  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.555  -2.262  -0.622  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.801  -0.853   0.401  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.766  -2.429   1.223  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.861   0.059   2.571  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.942   2.243   1.553  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.204   2.861  -0.243  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.255   1.621   0.505  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.274   1.240  -0.963  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.449   2.454  -1.715  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.079   3.115  -1.898  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.713   1.321  -2.183  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.172   2.375   0.277  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.022   3.615   1.946  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.263   3.804   2.087  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.190   6.786  -1.685  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.308   7.829  -2.328  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.752   7.635  -1.847  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.567   6.012  -0.265  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.930   4.533   0.885  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.838   0.536   3.147  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.770  -1.590   2.207  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.324   1.408   0.484  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.673   1.473  -0.100  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.651   1.350  -0.532  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.643  -2.014  -1.408  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.461  -2.013  -3.342  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.588  -2.358  -0.268  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.395  -1.422  -0.762  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.478  -1.309   1.471  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.525  -1.202   1.947  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.813   0.927   1.598  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.982   2.493  -1.585  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.681  -2.668   1.655  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41   65                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   66                                             
CONECT    8    7   67   68   69                                             
CONECT    9    7   10   11   70                                             
CONECT   10    9   71   72   73                                             
CONECT   11    9   12   74                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   75   76   77                                             
CONECT   14   12   15   78   79                                             
CONECT   15   14   16   17   80                                             
CONECT   16   15   81   82   83                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   84                                                  
CONECT   20   19   21   22   85                                             
CONECT   21   20   86   87   88                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   89   90   91                                             
CONECT   26   24   27   38   92                                             
CONECT   27   26   28   93   94                                             
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   95                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   96                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   36   98                                                  
CONECT   36   35   37   99                                                  
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  100                                                  
CONECT   41   40   42    3  101                                             
CONECT   42   41   43   61                                                  
CONECT   43   42   44  102                                                  
CONECT   44   43   45  103                                                  
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55  104                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51  105                                             
CONECT   50   49  106                                                       
CONECT   51   49   52   53  107                                             
CONECT   52   51  108                                                       
CONECT   53   51   54   55  109                                             
CONECT   54   53  110                                                       
CONECT   55   53   56   47  111                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  112                                                       
CONECT   59   45   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   42  113                                                  
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   31                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   47                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   58                                                            
CONECT  113   61                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -1.1102   -1.6774   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylate	Generator

Chemical Formula

C₄₂H₅₂Cl₂N₄O₁₃

Average Mass

891.7900 Da

Monoisotopic Mass

890.29079 Da

IUPAC Name

(2S,3S,4R,5R,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C(NC(=O)[C@@H](CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](C)OC1=O)C1=CC(Cl)=C(OC2OC(O)C(O)C(O)C2C(O)=O)C=C1

InChI Identifier

InChI=1S/C42H52Cl2N4O13/c1-18-14-19(2)22(5)59-41(57)34(58-7)31(23-12-13-29(26(43)16-23)60-42-30(39(54)55)32(49)33(50)40(56)61-42)47-37(52)28(17-25-24-10-8-9-11-27(24)46-35(25)44)48(6)38(53)21(4)45-36(51)20(3)15-18/h8-14,16,19-22,28,30-34,40,42,46,49-50,56H,15,17H2,1-7H3,(H,45,51)(H,47,52)(H,54,55)/b18-14-/t19-,20-,21-,22+,28+,30?,31?,32?,33?,34-,40?,42?/m0/s1

InChI Key

HAVFZVFKBRZERX-SOESTTFDSA-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	3.7	ALOGPS
logP	3.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	219.73 m³·mol⁻¹	ChemAxon
Polarizability	90.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014766

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrondramide 6 (NP0012040)

MOL for NP0012040 (Chrondramide 6)

3D MOL for NP0012040 (Chrondramide 6)

3D SDF for NP0012040 (Chrondramide 6)

3D-SDF for NP0012040 (Chrondramide 6)

PDB for NP0012040 (Chrondramide 6)

3D PDB for NP0012040 (Chrondramide 6)

SMILES for NP0012040 (Chrondramide 6)

INCHI for NP0012040 (Chrondramide 6)

Structure for NP0012040 (Chrondramide 6)

3D Structure for NP0012040 (Chrondramide 6)