Mrv0541 02231218522D          

 32 35  0  0  1  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4823   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4823   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6257   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6257   -8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6257   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798   -6.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8278   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2487   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -8.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -6.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036   -4.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175   -8.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6326   -7.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  1  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
  2 29  1  1  0  0  0
 10 30  1  6  0  0  0
  9 31  1  1  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001028

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO/c1-18(7-6-16-27(4)5)22-10-11-23-21-9-8-19-17-20(28)12-14-25(19,2)24(21)13-15-26(22,23)3/h8,18,20-24,28H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
RZPPEFJMRVRCDD-XSLNCIIRSA-N

> <FORMULA>
C26H45NO

> <MOLECULAR_WEIGHT>
387.6416

> <EXACT_MASS>
387.350115067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.04316227847867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-5-(dimethylamino)pentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.208800522000001

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
9.78988893261288

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.52139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-azacholesterol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001028

> <GENERIC_NAME>
25-Azacholesterol

> <SYNONYMS>
(3beta)-24-(dimethylamino)-chol-5-en-3-ol; 24-(dimethylamino)chol-5-en-3beta-ol; 25-azacholesterol

$$$$