Mrv1652309062209442D          

 31 34  0  0  1  0            999 V2000
    1.1962   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7685   -6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -5.6042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5692   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -5.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6092   -5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -4.8317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7351   -4.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2501   -5.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0706   -5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062   -6.4253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2266   -6.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212   -7.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -6.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2803   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -6.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367   -5.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7822   -6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -7.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -8.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0228193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]33C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1

> <INCHI_KEY>
HWTUUAJZGNFIHU-AUZHTAODSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.25749438618701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5R)-2-[(1bS,4S,5aR,5bS)-4-hydroxy-1b-methyl--oxo-H,1bH,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren--yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde

> <JCHEM_LOGP>
5.110571141666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.87501671221156

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.158286786228224

> <JCHEM_PKA_STRONGEST_BASIC>
-2.729199607126538

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
123.13799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5R)-2-[(1bS,4S,5aR,5bS)-4-hydroxy-1b-methyl--oxo-2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren--yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0228193

> <GENERIC_NAME>
2-[(1r,2r,5r)-2-[(1as,4as,7s,8ar)-7-hydroxy-4a-methyl-4-oxo-1ah,5h,6h,7h,8h-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2r)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde

$$$$