Mrv0541 02241209112D          

 31 36  0  0  0  0            999 V2000
    3.0395    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -2.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  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
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  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
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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 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
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032180

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3

> <INCHI_KEY>
ZHFCFFSSVSIEIR-UHFFFAOYSA-N

> <FORMULA>
C27H45NO3

> <MOLECULAR_WEIGHT>
431.6511

> <EXACT_MASS>
431.339944311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.499769750962095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.054904154666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.2963963211217

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560923592194722

> <JCHEM_PKA_STRONGEST_BASIC>
9.442385388660279

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
122.4031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Solanocardinol

> <CAS>
138665-46-0

> <SYNONYMS>
22-Isopimpifolidine

$$$$