Mrv1652304282207332D          

 40 45  0  0  1  0            999 V2000
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -1.0153    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 14 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  5 36  1  6  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=CC=C2)C2=C1O[C@]1(O)[C@@H]([C@@H]2C2=CC=CC=C2)C(=O)C(C)(C)C(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3/t21-,22+,25-,33+/m0/s1

> <INCHI_KEY>
VAJKIKOYPOZJCO-PTMAZNHLSA-N

> <FORMULA>
C33H32O7

> <MOLECULAR_WEIGHT>
540.612

> <EXACT_MASS>
540.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.64463990817257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7aR,11aS,12R)-5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,4,7a,8,9,10,11,11a,12-decahydro-1,7-dioxatetraphene-4,9,11-trione

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
7.639826470333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.959284566120566

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98864124832626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.574421678613835

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
148.34760000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucadenone D

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0060517

> <GENERIC_NAME>
Leucadenone D

$$$$