Mrv1652304282219352D          

 34 37  0  0  1  0            999 V2000
   -2.1281    6.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    5.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    5.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    6.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    5.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    3.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8515    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    6.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    4.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    6.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    7.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3476    8.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    8.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    8.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    8.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    8.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    7.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    6.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 11  1  6  0  0  0
 15 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
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  1  0  0  0
 10 23  1  0  0  0  0
  9 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27  1  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=C(O)C(O)=C1C1=C(O)C(O)=C(C=C1C)[C@@]1(C)CCCC1(C)C)[C@@]1(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1

> <INCHI_KEY>
TZWQPPFRZCEUCT-LOYHVIPDSA-N

> <FORMULA>
C30H42O4

> <MOLECULAR_WEIGHT>
466.662

> <EXACT_MASS>
466.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.12206998209156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6'-dimethyl-4,4'-bis[(1S)-1,2,2-trimethylcyclopentyl]-[1,1'-biphenyl]-2,2',3,3'-tetrol

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
8.548120498666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.826465533891456

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.008932633121486

> <JCHEM_PKA_STRONGEST_BASIC>
-5.826951116786854

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
139.37900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6'-dimethyl-4,4'-bis[(1S)-1,2,2-trimethylcyclopentyl]-[1,1'-biphenyl]-2,2',3,3'-tetrol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0072228

> <GENERIC_NAME>
(-)-Mastigophorene B

$$$$