Mrv0541 08221314202D          

 39 42  0  0  1  0            999 V2000
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   -3.4710    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6005    5.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0294    4.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1014    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    5.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7439    6.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8158    4.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8873    7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    4.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    6.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    6.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    5.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM019845

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
FOGXJPFPZOHSQS-AYVLZSQQSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.613

> <EXACT_MASS>
488.277403634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07303836543466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxo-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.003057614333335

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678246286235318

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.812843723119919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846882981108352

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
129.5577999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pandel

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydrocortisone buteprate

> <CAS>
72590-77-3

$$$$