Mrv1572004261603282D          

 42 49  0  0  0  0            999 V2000
    1.3032    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3775    0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8723   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4765    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5384   -2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3301   -0.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -1.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9935   -1.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0760    0.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4506   -1.1551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6049   -1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -2.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -2.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 23  1  1  6  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  6  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  1  0  0  0
 25 18  1  0  0  0  0
 26 10  1  0  0  0  0
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 28 26  1  0  0  0  0
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 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
 26 33  1  1  0  0  0
 34 12  1  0  0  0  0
 34 27  1  0  0  0  0
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 35 19  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
 37 22  1  0  0  0  0
 28 37  1  1  0  0  0
 38 14  1  0  0  0  0
 15 39  1  6  0  0  0
 16 40  1  6  0  0  0
 18 41  1  6  0  0  0
 20 42  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM033015

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@]34OC[C@]5([H])C(=O)O[C@@]([H])(C[C@]15C)[C@@]1(C)OC(=O)[C@@](O)(CCC5([H])[C@]3([H])C=CC3=CC=CC(=O)[C@@]53C)[C@@]21OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14?,15-,16+,18-,20-,23-,24+,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
KUSIVZBQAMNZCO-QFWRLGMHSA-N

> <FORMULA>
C28H28O9

> <MOLECULAR_WEIGHT>
508.523

> <EXACT_MASS>
508.173332482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71486231517635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,9S,17S,18R,21R,24S,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,13,15-triene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.5103746716666662

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.209262016662503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.178455267333835

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
126.25009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,9S,17S,18R,21R,24S,26R,27R)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,13,15-triene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,7-Didehydroneophysalin B

> <CAS>
134461-76-0

$$$$