Mrv0541 08191312102D          

 31 34  0  0  1  0            999 V2000
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    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2326    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4730

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <INCHI_KEY>
PSGAAPLEWMOORI-PEINSRQWSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.5244

> <EXACT_MASS>
386.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05026524216284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.1293237843333355

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.537071747913437

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.821218245286996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904302756399779

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
107.80539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
provera

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4730

> <NAME>
Medroxyprogesterone Acetate

> <CAS>
71-58-9

> <SYNONYMS>
(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione; 17-Acetoxy-6alpha-methylprogesterone; 17-Acetoxy-6α-methylprogesterone; 17alpha-Hydroxy-6alpha-methylprogesterone acetate; 17α-hydroxy-6α-methylprogesterone acetate; 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 6alpha-Methyl-17-acetoxy progesterone; 6alpha-Methyl-17alpha-hydroxyprogesterone acetate; 6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate; 6α-Methyl-17-acetoxy progesterone; 6α-Methyl-17α-hydroxyprogesterone acetate; Depo-provera; Depo-subq provera 104; Makena; Medroxyacetate progesterone; Medroxyprogesterone 17-acetate; Medroxyprogesterone acetate; Medroxyprogesterone acetic acid; Methylacetoxyprogesterone; Metigestrona; MPA; Provera

> <TYPES>
Organic Compound; Ether; Ester; Drug; Antineoplastic Agent, Hormonal; Synthetic Compound; Contraceptive Agent; Contraceptive Agent, Female; Contraceptive Agent, Male

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