Mrv0541 02241207472D          

 33 38  0  0  0  0            999 V2000
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    2.2342    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -2.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7332   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5071    1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9507    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
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 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029180

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3

> <INCHI_KEY>
BVJDDPRBYGBPKD-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73571991842031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
6.512026702333334

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216125745612

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
130.72079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxyallobetulin

> <CAS>
24035-70-9

$$$$