Mrv0541 05061307572D          

 31 36  0  0  0  0            999 V2000
    5.7801   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
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 13  7  1  0  0  0  0
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 14  5  1  0  0  0  0
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 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027305

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3

> <INCHI_KEY>
FTZQOXPOWUWXJV-UHFFFAOYSA-N

> <FORMULA>
C25H38O6

> <MOLECULAR_WEIGHT>
434.5656

> <EXACT_MASS>
434.266838948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70183256031578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-8-(propan-2-yl)-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4880830773333313

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30186653095188

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.641245048342045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537741225534483

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
113.70319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-2,5-dimethyl-15,19,23-trioxahexacyclo[18.2.1.0²,¹⁰.0⁵,⁹.0¹³,²².0¹⁶,²¹]tricos-8-ene-14,17,21-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Antibiotic CJ 14258

> <CAS>
178120-48-4

> <SYNONYMS>
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C

$$$$