Mrv0541 02241212492D          

 47 47  0  0  0  0            999 V2000
    4.4676    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3757

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3

> <INCHI_KEY>
VGOLHAPJYMAXRH-UHFFFAOYSA-N

> <FORMULA>
C35H61N3O9

> <MOLECULAR_WEIGHT>
667.8735

> <EXACT_MASS>
667.440780565

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22435589071054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-15-butyl-4,10,16-trimethyl-6,9,12,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.933100521666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.280338654580248

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.802691322391123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478968687941619

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
175.9301000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-9-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3757

> <NAME>
Enniatin A1

> <CAS>
4530-21-6

> <SYNONYMS>
(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

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