Mrv1572004221605102D          

 36 39  0  0  1  0            999 V2000
    5.2872   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7689   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870   -4.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6181   -5.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8111   -5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0396   -6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -6.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3829   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5759   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6800   -4.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8730   -5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9349   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2591   -5.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4521   -5.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5140   -4.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1464   -5.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7174   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3210   -4.4265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9001   -4.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7419   -3.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -6.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319   -4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0041   -6.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7070   -4.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0660   -5.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545   -5.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 27 11  1  0  0  0  0
 28  2  1  6  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  6  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  2  0  0  0  0
 31 27  2  0  0  0  0
 26 32  1  6  0  0  0
 32 27  1  0  0  0  0
 23 33  1  6  0  0  0
 24 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018822

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1

> <INCHI_KEY>
LBERVHLCXUMDOT-MPZZESAYSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.684

> <EXACT_MASS>
442.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.137536187139915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl decanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.619065210000002

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814862904769895

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
130.41519999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone decanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Testosterone decanoate

> <CAS>
5721-91-5

$$$$