NP-MRD: Showing NP-Card for Cyanopeptolin 1001 (NP0014335)

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Record Information

Version

2.0

Created at

2021-01-05 23:32:03 UTC

Updated at

2021-07-15 17:17:01 UTC

NP-MRD ID

NP0014335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanopeptolin 1001

Provided By

NPAtlas

Description

Cyanopeptolin 1001 is found in Unknown sp. Based on a literature review very few articles have been published on N-(5-{[4-(chlorooxy)phenyl]methyl}-6,13,16,21-tetrahydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl)-2-{[hydroxy(1-methyl-2,5-dihydro-1H-pyrrol-2-yl)methylidene]amino}pentanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

142145  0  0  0  0            999 V2000
    3.4955   -4.9803   -3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -4.6226   -2.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3809   -5.8660   -2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -4.0491   -1.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3283   -3.7145   -0.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -3.2071    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -2.0756    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.1883    2.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.6997    1.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7547   -0.3111    0.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.0204    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.1113    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    0.4222   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9458   -0.6517   -1.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6689   -0.5060   -2.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1225   -0.4238   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0460   -3.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -0.6590   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    0.6076    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    1.8370    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704    2.8498   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284    2.0151    0.6031 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4308    2.7148    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278    1.9611    2.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    0.6842    2.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1070    0.7956    0.8231 N   0  0  2  0  0  0  0  0  0  0  0  0
   10.3419    0.8206    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.3301    1.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4750    0.1465    3.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.2276    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.2071    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.8709   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    2.6608    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4747    3.1919   -0.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8019    4.6297   -0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3289    5.5599   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    4.8607   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.3568    0.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.9761    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    3.6541   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.8488    0.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8084    2.2666    1.6447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7355    3.3679    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0323    3.0734    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9415    4.0559    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    5.3935    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5300    6.3853    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5600    7.0951    1.7393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    5.6686    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    4.6904    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    1.2022   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    1.9943   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1880   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -0.6611   -1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.1982    0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3632   -1.3413    0.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2947   -1.7458   -0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6959   -1.8175    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798   -3.0278   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -2.3695    0.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -2.8087   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -3.1653   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -2.8684   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9090   -4.0821    0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2897   -4.4668    1.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2089   -3.2756    1.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4563   -3.8522    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -2.8945   -1.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.8678   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -2.0089   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -5.2148   -4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -4.0815   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -5.8351   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.9051   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -6.4970   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -6.4591   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -5.6233   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -4.8153   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -3.1360   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -4.7635   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -3.9168    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -0.6039    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.2248   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.3843   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.8818   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -1.6571   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148   -1.4405   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.3189   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    0.3231   -4.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215   -0.1460   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   -0.2301    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    2.6929   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225    3.7038    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    2.1664    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    0.6482    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -0.1948    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289    0.5353    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    1.8388   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049    0.0770   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.3230    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.1071    3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.4591    3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.2747    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3958    2.5331   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    4.9419    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0569    6.2757   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5326    5.7681   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    3.9681   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    4.7964   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107013D          

142145  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0014335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])N2C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])C([H])=C([H])C([H])([H])N3C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OCl)C([H])=C2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H72ClN9O12/c1-25(2)21-33-42(62)52-32-17-19-39(60)58(46(32)66)37(23-27(5)6)47(67)57(9)36(24-29-12-14-30(70-49)15-13-29)44(64)54-34(22-26(3)4)48(68)69-28(7)40(45(65)53-33)55-41(61)31(16-18-38(50)59)51-43(63)35-11-10-20-56(35)8/h10-15,25-28,31-37,39-40,60H,16-24H2,1-9H3,(H2,50,59)(H,51,63)(H,52,62)(H,53,65)(H,54,64)(H,55,61)/t28-,31-,32+,33+,34+,35+,36+,37+,39-,40-/m0/s1

> <INCHI_KEY>
QIUOCBAUBXIBMI-UHFFFAOYSA-N

> <FORMULA>
C48H72ClN9O12

> <MOLECULAR_WEIGHT>
1002.61

> <EXACT_MASS>
1001.4988965

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
106.00255172620031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2R,5R,8R,11S,12S,15R,18R,21S)-12-[(2S)-4-carbamoyl-2-{[(2R)-1-methyl-2,5-dihydro-1H-pyrrol-2-yl]formamido}butanamido]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-5-yl]methyl}phenyl hypochlorite

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.0571499996666696

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.817283434145802

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407570276716617

> <JCHEM_PKA_STRONGEST_BASIC>
6.438227950473948

> <JCHEM_POLAR_SURFACE_AREA>
288.2099999999999

> <JCHEM_REFRACTIVITY>
256.60100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R,5R,8R,11S,12S,15R,18R,21S)-12-[(2S)-4-carbamoyl-2-{[(2R)-1-methyl-2,5-dihydropyrrol-2-yl]formamido}butanamido]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-5-yl]methyl}phenyl hypochlorite

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
    3.4955   -4.9803   -3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -4.6226   -2.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3809   -5.8660   -2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -4.0491   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -3.7145   -0.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -3.2071    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -2.0756    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.1883    2.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.6997    1.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7547   -0.3111    0.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -0.0204    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.1113    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    0.4222   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9458   -0.6517   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689   -0.5060   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.4238   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3451    0.6076    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    1.8370    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704    2.8498   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284    2.0151    0.6031 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4308    2.7148    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278    1.9611    2.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    0.6842    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    0.7956    0.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3419    0.8206    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.3301    1.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4750    0.1465    3.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.2276    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.2071    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.8709   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    2.6608    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4747    3.1919   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    4.6297   -0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3289    5.5599   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    4.8607   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.3568    0.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    2.9761    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    3.6541   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.8488    0.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8084    2.2666    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    3.3679    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9415    4.0559    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    5.3935    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5300    6.3853    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5600    7.0951    1.7393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    5.6686    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6744    1.2022   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    1.9943   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6959   -1.8175    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798   -3.0278   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -2.3695    0.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -2.8087   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -3.1653   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -2.8684   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9090   -4.0821    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2089   -3.2756    1.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9491   -2.8945   -1.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.8678   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -2.0089   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -5.2148   -4.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -4.0815   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -5.8351   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.9051   -3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -6.4970   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5766    1.3843   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.8818   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -1.6571   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148   -1.4405   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    0.3189   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    0.3231   -4.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215   -0.1460   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   -0.2301    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0225    3.7038    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    2.1664    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    0.6482    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -0.1948    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289    0.5353    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    1.8388   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049    0.0770   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.3230    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.1071    3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.4591    3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.2747    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1327    2.9835   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.5331   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0569    6.2757   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6642    3.9681   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3060    1.3800    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57 58  1  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.495  -4.980  -3.257  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.244  -4.623  -2.465  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.381  -5.866  -2.272  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.635  -4.049  -1.122  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.328  -3.715  -0.385  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.708  -3.207   0.902  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.418  -2.076   1.640  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.492  -2.188   2.563  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.949  -0.700   1.624  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.755  -0.311   0.527  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.132  -0.020   0.717  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.685  -0.111   1.847  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.028   0.422  -0.425  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.946  -0.652  -1.451  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.669  -0.506  -2.721  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.122  -0.424  -2.743  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.807  -0.046  -3.966  0.00  0.00           N+0
HETATM   18  O   UNK     0       7.861  -0.659  -1.774  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.345   0.608   0.078  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.046   1.837   0.080  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.470   2.850  -0.386  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.428   2.015   0.603  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.431   2.715   1.908  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.028   1.961   2.817  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.480   0.684   2.201  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.107   0.796   0.823  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.342   0.821   0.030  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.865   0.330   1.938  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.475   0.147   3.377  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.260   0.228   1.121  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.692   1.207   0.251  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.193   0.871  -0.837  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.587   2.661   0.549  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.475   3.192  -0.365  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.802   4.630  -0.294  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.329   5.560  -0.642  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.999   4.861  -1.228  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.835   3.357   0.556  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.083   2.976   0.018  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.524   3.654  -0.944  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.939   1.849   0.476  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.808   2.267   1.645  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.736   3.368   1.380  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.032   3.073   1.017  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.941   4.056   0.750  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.609   5.394   0.830  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.530   6.385   0.559  0.00  0.00           O+0
HETATM   48 Cl   UNK     0      -9.560   7.095   1.739  0.00  0.00          Cl+0
HETATM   49  C   UNK     0      -6.299   5.669   1.197  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.368   4.690   1.470  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.674   1.202  -0.593  0.00  0.00           N+0
HETATM   52  C   UNK     0      -5.272   1.994  -1.675  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.855  -0.188  -0.689  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.997  -0.661  -1.880  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.906  -1.198   0.371  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.363  -1.341   0.746  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.295  -1.746  -0.328  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.696  -1.817   0.318  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.080  -3.028  -1.024  0.00  0.00           C+0
HETATM   60  N   UNK     0      -4.143  -2.369   0.259  0.00  0.00           N+0
HETATM   61  C   UNK     0      -3.282  -2.809  -0.734  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.376  -3.165  -1.931  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.846  -2.868  -0.190  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.909  -4.082   0.701  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.290  -4.467   1.128  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.209  -3.276   1.444  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.456  -3.852   1.596  0.00  0.00           O+0
HETATM   68  N   UNK     0      -0.949  -2.894  -1.269  0.00  0.00           N+0
HETATM   69  C   UNK     0       0.475  -2.868  -1.211  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.065  -2.009  -1.966  0.00  0.00           O+0
HETATM   71  H   UNK     0       3.254  -5.215  -4.298  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.163  -4.082  -3.242  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.012  -5.835  -2.807  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.672  -3.905  -3.066  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.810  -6.497  -1.456  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.422  -6.459  -3.206  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.328  -5.623  -2.070  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.209  -4.815  -0.560  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.229  -3.136  -1.312  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.876  -4.763  -0.267  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.361  -3.917   1.412  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.628  -0.604   2.552  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.366  -0.225  -0.426  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.577   1.384  -0.790  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.852  -0.882  -1.701  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.269  -1.657  -1.011  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.415  -1.440  -3.334  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.244   0.319  -3.371  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.234   0.323  -4.736  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.822  -0.146  -4.050  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.816  -0.230   0.514  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.970   2.693  -0.113  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.023   3.704   2.170  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.204   2.166   3.882  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.604   0.648   2.324  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.014  -0.195   2.697  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.229   0.535   0.648  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.550   1.839  -0.359  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.305   0.077  -0.805  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.389   1.323   1.788  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.420   1.107   3.931  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.233  -0.459   3.931  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.542  -0.275   3.418  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.158   2.744   1.587  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.133   2.983  -1.427  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.396   2.533  -0.280  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.171   4.942   0.722  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.140   4.973  -1.093  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.057   6.276  -1.444  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.700   6.168   0.206  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.533   5.768  -0.941  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.664   3.968  -1.045  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.673   4.796  -2.279  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.799   4.308   1.058  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.248   1.083   0.919  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.306   1.380   2.088  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.128   2.625   2.476  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.375   2.027   0.931  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.967   3.820   0.464  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.042   6.733   1.256  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.376   4.974   1.745  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.045   1.406  -2.238  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.458   2.146  -2.451  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.613   2.977  -1.404  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.466  -0.698   1.339  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.670  -0.264   0.992  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.524  -1.837   1.731  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.409  -0.928  -1.077  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.479  -1.959  -0.452  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.879  -0.978   0.991  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.745  -2.743   0.962  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.516  -2.976  -2.072  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.047  -3.416  -1.054  0.00  0.00           H+0
HETATM  134  H   UNK     0      -7.678  -3.869  -0.559  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.680  -1.996   0.485  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.300  -3.992   1.606  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.560  -4.939   0.049  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.289  -5.116   2.021  0.00  0.00           H+0
HETATM  139  H   UNK     0      -3.829  -5.030   0.335  0.00  0.00           H+0
HETATM  140  H   UNK     0      -3.809  -2.777   2.333  0.00  0.00           H+0
HETATM  141  H   UNK     0      -5.556  -4.584   0.952  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.355  -2.936  -2.256  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3    4   74                                             
CONECT    3    2   75   76   77                                             
CONECT    4    2    5   78   79                                             
CONECT    5    4    6   69   80                                             
CONECT    6    5    7   81                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28   82                                             
CONECT   10    9   11   83                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19   84                                             
CONECT   14   13   15   85   86                                             
CONECT   15   14   16   87   88                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   89   90                                                  
CONECT   18   16                                                            
CONECT   19   13   20   91                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   92                                             
CONECT   23   22   24   93                                                  
CONECT   24   23   25   94                                                  
CONECT   25   24   26   95   96                                             
CONECT   26   25   27   22                                                  
CONECT   27   26   97   98   99                                             
CONECT   28    9   29   30  100                                             
CONECT   29   28  101  102  103                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38  104                                             
CONECT   34   33   35  105  106                                             
CONECT   35   34   36   37  107                                             
CONECT   36   35  108  109  110                                             
CONECT   37   35  111  112  113                                             
CONECT   38   33   39  114                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   51  115                                             
CONECT   42   41   43  116  117                                             
CONECT   43   42   44   50                                                  
CONECT   44   43   45  118                                                  
CONECT   45   44   46  119                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50  120                                                  
CONECT   50   49   43  121                                                  
CONECT   51   41   52   53                                                  
CONECT   52   51  122  123  124                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60  125                                             
CONECT   56   55   57  126  127                                             
CONECT   57   56   58   59  128                                             
CONECT   58   57  129  130  131                                             
CONECT   59   57  132  133  134                                             
CONECT   60   55   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68  135                                             
CONECT   64   63   65  136  137                                             
CONECT   65   64   66  138  139                                             
CONECT   66   65   67   60  140                                             
CONECT   67   66  141                                                       
CONECT   68   63   69  142                                                  
CONECT   69   68   70    5                                                  
CONECT   70   69                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    4                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   17                                                            
CONECT   90   17                                                            
CONECT   91   19                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   58                                                            
CONECT  132   59                                                            
CONECT  133   59                                                            
CONECT  134   59                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   65                                                            
CONECT  140   66                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  290    0
END

RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(5-{[4-(chlorooxy)phenyl]methyl}-6,13,16,21-tetrahydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl)-2-{[hydroxy(1-methyl-2,5-dihydro-1H-pyrrol-2-yl)methylidene]amino}pentanediimidate	Generator

Chemical Formula

C₄₈H₇₂ClN₉O₁₂

Average Mass

1002.6100 Da

Monoisotopic Mass

1001.49890 Da

IUPAC Name

4-{[(2R,5R,8R,11S,12S,15R,18R,21S)-12-[(2S)-4-carbamoyl-2-{[(2R)-1-methyl-2,5-dihydro-1H-pyrrol-2-yl]formamido}butanamido]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-5-yl]methyl}phenyl hypochlorite

Traditional Name

4-{[(2R,5R,8R,11S,12S,15R,18R,21S)-12-[(2S)-4-carbamoyl-2-{[(2R)-1-methyl-2,5-dihydropyrrol-2-yl]formamido}butanamido]-21-hydroxy-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-5-yl]methyl}phenyl hypochlorite

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C2C=CCN2C)C(C)OC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(OCl)C=C2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC1=O)C2=O

InChI Identifier

InChI=1S/C48H72ClN9O12/c1-25(2)21-33-42(62)52-32-17-19-39(60)58(46(32)66)37(23-27(5)6)47(67)57(9)36(24-29-12-14-30(70-49)15-13-29)44(64)54-34(22-26(3)4)48(68)69-28(7)40(45(65)53-33)55-41(61)31(16-18-38(50)59)51-43(63)35-11-10-20-56(35)8/h10-15,25-28,31-37,39-40,60H,16-24H2,1-9H3,(H2,50,59)(H,51,63)(H,52,62)(H,53,65)(H,54,64)(H,55,61)

InChI Key

QIUOCBAUBXIBMI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Unknown sp.	NPAtlas	26096276

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	1.96	ALOGPS
logP	1.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	288.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	256.6 m³·mol⁻¹	ChemAxon
Polarizability	106 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA028793

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyanopeptolin 1001 (NP0014335)

MOL for NP0014335 (Cyanopeptolin 1001)

3D MOL for NP0014335 (Cyanopeptolin 1001)

3D SDF for NP0014335 (Cyanopeptolin 1001)

3D-SDF for NP0014335 (Cyanopeptolin 1001)

PDB for NP0014335 (Cyanopeptolin 1001)

3D PDB for NP0014335 (Cyanopeptolin 1001)

SMILES for NP0014335 (Cyanopeptolin 1001)

INCHI for NP0014335 (Cyanopeptolin 1001)

Structure for NP0014335 (Cyanopeptolin 1001)

3D Structure for NP0014335 (Cyanopeptolin 1001)