11Beta-Methyl Nortestosterone Dodecylcarbonate

Synopsis, Chemistry

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11Beta-Methyl Nortestosterone Dodecylcarbonate

Also known as: 11b-mntdc, 906t1u911e, 904901-01-5, 11beta-mntdc, 11.beta.-mntdc, Schembl3453723

Molecular Formula

C₃₂H₅₂O₄

Molecular Weight

500.8 g/mol

InChI Key

JVTCGMMASZPYDR-UIRZMXPTSA-N

FDA UNII

906T1U911E

1 2D Structure

11Beta-Methyl Nortestosterone Dodecylcarbonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R,9S,10R,11S,13S,14S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] dodecyl carbonate

2.1.2 InChI

InChI=1S/C32H52O4/c1-4-5-6-7-8-9-10-11-12-13-20-35-31(34)36-29-19-18-28-27-16-14-24-21-25(33)15-17-26(24)30(27)23(2)22-32(28,29)3/h21,23,26-30H,4-20,22H2,1-3H3/t23-,26-,27-,28-,29-,30+,32-/m0/s1

2.1.3 InChI Key

JVTCGMMASZPYDR-UIRZMXPTSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCOC(=O)OC1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34)C)C

2.1.5 Isomeric SMILES

CCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C

2.2 Other Identifiers

2.2.1 UNII

906T1U911E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 11b-mntdc

2. 906t1u911e

3. 904901-01-5

4. 11beta-mntdc

5. 11.beta.-mntdc

6. Schembl3453723

7. Unii-906t1u911e

8. Dtxsid701168521

9. Q27271295

10. 11.beta.-methyl Nortestosterone Dodecylcarbonate

11. (11beta,17beta)-17-[[(dodecyloxy)carbonyl]oxy]-11-methylestr-4-en-3-one

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₅₂O₄
Molecular Weight	500.8 g/mol
XLogP3	9.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Exact Mass	500.38656014 g/mol
Monoisotopic Mass	500.38656014 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	772
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1