24-Methyllathosterol ferulate
  Mrv2104 06072104232D          

 42 46  0  0  1  0            999 V2000
   -3.7452   -5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222   -4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -4.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -4.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -3.7387    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  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  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 15  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
  6 40  2  0  0  0  0
  1 40  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
 38 37  1  0  0  0  0
 12 11  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000522

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CC=C4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+

> <INCHI_KEY>
OZCGBWSNAGOZDD-GZTJUZNOSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.862

> <EXACT_MASS>
576.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013540887955992027

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64155315395575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
9.97256225766667

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776438324966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888802916070585

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
173.1769

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$