Mrv1718001121816132D          

 36 39  0  0  0  0            999 V2000
   -4.6811   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8366    1.8282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0916    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    3.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4776    2.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3473    2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    3.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0651    4.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    5.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    3.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 13  1  1  0  0  0
 19 20  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
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13955

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OC(=O)CCCCCC)=CC=C4[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1

> <INCHI_KEY>
OVAHZPTYWMWNKO-CAHAWPIUSA-N

> <FORMULA>
C32H48O4

> <MOLECULAR_WEIGHT>
496.732

> <EXACT_MASS>
496.355260026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.85209373250551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-7-(heptanoyloxy)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
9.055074048666668

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805003843069011

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
144.26950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,9bS,11aS)-7-(heptanoyloxy)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl heptanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13955

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002570

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Estradiol dienanthate

> <SYNONYMS>
Estradiol dienantate

> <PRODUCTS>
Climacteron Injection

$$$$