Mrv0541 05061311482D          

 35 40  0  0  0  0            999 V2000
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   -0.0415   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
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 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
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 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
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 27 18  1  0  0  0  0
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 29  7  1  0  0  0  0
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 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
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 30 22  1  0  0  0  0
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 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 24  2  0  0  0  0
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 24 35  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033596

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

> <INCHI_KEY>
TUGGKIJIUJBTCO-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.498343182437544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.6827221936666676

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.082292148916803

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.314976179893154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216264814617

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
134.20109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
16beta-Hydroxystellatogenin

> <CAS>
152218-60-5

$$$$