Mrv0541 02241212342D          

 31 34  0  0  0  0            999 V2000
    0.7603   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4747   -3.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1892   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.8206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6181   -2.2331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6181   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -4.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.9956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7615   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -0.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4760    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -5.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  6  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 22  1  1  0  0  0
 24 25  1  6  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM027450

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
YSKVBPGQYRAUQO-BSTNUWHUSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.09198348377897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Schottenol

> <CAS>
521-03-9

$$$$