Mrv2104 03142315402D          

 37 40  0  0  0  0            999 V2000
    3.7574   -3.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0299   -3.7017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017   -3.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3292   -3.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7842   -2.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5749   -4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8473   -4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.0525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5767   -2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3560   -2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -4.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5333   -3.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -4.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -4.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -4.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -4.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -5.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -2.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -5.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -5.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 14 13  1  1  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 22  2  0  0  0  0
 22 28  1  0  0  0  0
  1 23  1  6  0  0  0
  8 24  1  1  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
 27 11  1  0  0  0  0
 28 27  1  0  0  0  0
 29 11  1  0  0  0  0
 30 21  1  0  0  0  0
 31 21  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  6  0  0  0
  5 34  1  1  0  0  0
  9 35  1  6  0  0  0
  9 19  1  0  0  0  0
  4 10  1  0  0  0  0
  3  6  1  0  0  0  0
 20 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  7 36  1  0  0  0  0
  6 18  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002101

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/s2

> <INCHI_KEY>
PYXFVCFISTUSOO-WVHBMXJENA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.743

> <EXACT_MASS>
460.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1612729861963173e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
56.40238803638852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.531937804999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.150133290201895

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53039578199013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835121836431343

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
137.23590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protopanaxadiol

> <JCHEM_VEBER_RULE>
0

$$$$