Mrv1652309062221512D          

 35 40  0  0  1  0            999 V2000
    0.6678    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -0.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8309   -1.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -1.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7316   -2.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -2.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2779   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -2.9278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5280   -3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -1.8995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9144   -2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6381   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 13 26  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3[C@@H]4OC5=CC6=C(OCO6)C=C5[C@@H]4COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2,1H3/t14-,19+,20+,21-,22+,23-,24+/m0/s1

> <INCHI_KEY>
VSTCVIKTKRJCOT-WSQBDOHUSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.445

> <EXACT_MASS>
488.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.213402148189644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.46318544666666717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.210699156147609

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201707322799546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028148857696

> <JCHEM_POLAR_SURFACE_AREA>
142.37000000000003

> <JCHEM_REFRACTIVITY>
113.6607

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0236867

> <GENERIC_NAME>
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-yloxy]oxan-2-yl]methyl acetate

$$$$