Mrv0541 02241212512D          

 24 28  0  0  1  0            999 V2000
    2.1777    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.3534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4710    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -1.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.3605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9075    0.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8851    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9681    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5645   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 10 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025794

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1

> <INCHI_KEY>
BDVVNPOGDNWUOI-GVOJMRIRSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31128282148644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-yl]methanol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3201542879999995

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358205957739795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2006155930528615

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
93.3013

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-yl]methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
16-O-Methylcafestol

$$$$