Mrv0541 02241212342D          

 29 34  0  0  0  0            999 V2000
   -3.6941    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2652    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8363    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9797    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    3.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    3.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3071    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    4.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    4.4118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4505    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
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 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
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 20 23  1  6  0  0  0
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 28 29  1  4  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026366

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
YEQBGJNMHDZXRG-SXPVLPHSSA-N

> <FORMULA>
C27H40O2

> <MOLECULAR_WEIGHT>
396.6053

> <EXACT_MASS>
396.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.90966326646232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.952102324333332

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049306403055083

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
119.71300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18'-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Spirosta-3,5-diene

$$$$