Mrv0541 05061312212D          

 35 36  0  0  0  0            999 V2000
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    0.9739   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -2.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4080   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0210   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 19  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034188

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)

> <INCHI_KEY>
GDXLZSYACWZHOC-UHFFFAOYSA-N

> <FORMULA>
C23H34N4O8

> <MOLECULAR_WEIGHT>
494.5381

> <EXACT_MASS>
494.237664084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26868909544456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.943018955571866

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.768794739906959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.080488970363915

> <JCHEM_PKA_STRONGEST_BASIC>
7.690191001444652

> <JCHEM_POLAR_SURFACE_AREA>
186.32

> <JCHEM_REFRACTIVITY>
122.79979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ustiloxin D

> <CAS>
158243-18-6

$$$$