Mrv1652306231722452D          

 30 33  0  0  1  0            999 V2000
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3017   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    0.7398    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7918    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 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
 24 26  1  6  0  0  0
 19 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  6  0  0  0
M  ISO  1  28  75
M  END
> <DATABASE_ID>
DB13622

> <DATABASE_NAME>
drugbank

> <SMILES>
C[75Se]C[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2C2=C1C[C@@H](O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C28H48OSe/c1-18(2)7-6-8-19(3)26-11-12-27-25-15-20(17-30-5)24-16-21(29)9-10-22(24)23(25)13-14-28(26,27)4/h18-21,23,25-27,29H,6-17H2,1-5H3/t19-,20+,21+,23-,25-,26-,27+,28-/m1/s1/i30-4

> <INCHI_KEY>
AEVGUKVBCBHBNF-MJMUOCKJSA-N

> <FORMULA>
C28H48OSe

> <MOLECULAR_WEIGHT>
475.614

> <EXACT_MASS>
475.293039737

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.5794039200249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,8R,10S,11S,14R,15R)-15-methyl-8-{[methyl(⁷⁵Se)selanyl]methyl}-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-ol

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.310900000000002

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.194307003572085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4016101166375696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.27609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,8R,10S,11S,14R,15R)-15-methyl-8-{[methyl(⁷⁵Se)selanyl]methyl}-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenium (75Se) norcholesterol

> <SYNONYMS>
Selenium se-75 norcholesterol

$$$$