Mrv1572004221605362D          

 28 32  0  0  1  0            999 V2000
    5.4098    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    0.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9773    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6292    1.3561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8184    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    3.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  6  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 16 26  1  6  0  0  0
 18 27  1  6  0  0  0
 19 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019295

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12OCC34CCCC(C)(C)[C@]3([H])CC[C@](C)(OC3=CC(C)=CC(O)=C13)[C@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22?/m0/s1

> <INCHI_KEY>
UGGAILYEBCSZIV-NPVRBOKNSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5689310937765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0¹,¹⁵.0⁴,²⁰.0⁵,¹⁰]icosa-5,7,9-trien-6-ol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.653618498

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.161835040217861

> <JCHEM_PKA_STRONGEST_BASIC>
-4.108473021657166

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
97.9824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0¹,¹⁵.0⁴,²⁰.0⁵,¹⁰]icosa-5,7,9-trien-6-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Siccanin

> <CAS>
22733-60-4

$$$$