Mrv1652309022217172D          

 31 35  0  0  1  0            999 V2000
   -3.0459   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7294   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8418   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2146    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7464    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.5527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.8432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4151   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9055   -1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -1.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -1.2788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -2.0212    0.0000 C   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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0157807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@]33O[C@@H]3C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1

> <INCHI_KEY>
HJWIFUYWCCWKOA-QGRYAOFKSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.90776697617855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-9-ene-5,7,8-triol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.0452067729999985

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447583762935878

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.063630254826919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7284295601408077

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
122.53399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadec-9-ene-5,7,8-triol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0157807

> <GENERIC_NAME>
(1r,2s,5s,7r,8r,11r,14r,15r,17r)-2,15-dimethyl-14-[(2r)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.0¹,¹⁷.0²,⁷.0¹¹,¹⁵]octadec-9-ene-5,7,8-triol

$$$$