Mrv1533007131514092D          

 38 41  0  0  1  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9952   -1.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 22 17  1  1  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  6  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  6  0  0  0
 29 16  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 17  2  0  0  0  0
 27 31  1  6  0  0  0
 20 32  1  6  0  0  0
 22 33  1  6  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 27 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042045

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1

> <INCHI_KEY>
RFKHEEQSEZBUAP-UPNGPVLHSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76453640299378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
6.272298037000002

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.48059287786012

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.76695422568589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8966080902913918

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.10309999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
4α-formyl-ergosta-7,24(241)-dien-3β-ol

$$$$