Mrv0541 02241212352D          

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   -1.7025   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9880   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4409   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1554   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4409    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026363

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1

> <INCHI_KEY>
DJVDLKHAJBHWLE-MWIJGBPOSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.6093

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.23278594802852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.4006290553333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843826372622342

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842887527115487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2985489403863641

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
119.30439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furost-5-ene-3beta,22,26-triol

$$$$