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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF, 1 VMF, $ API Reference Price

1 API Suppliers
1 USDMF
1 VMF
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Chemistry

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Also known as: Pleuromutilin, Pleuromulin, 125-65-5, Drosophilin b, Hy-n2301, Mfcd28154633

Molecular Formula

C₂₂H₃₄O₅

Molecular Weight

378.5 g/mol

InChI Key

ZRZNJUXESFHSIO-JKZASVEESA-N

1 2D Structure

Pleuromulin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4S,6R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

2.1.2 InChI

InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21?,22?/m1/s1

2.1.3 InChI Key

ZRZNJUXESFHSIO-JKZASVEESA-N

2.1.4 Canonical SMILES

CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C

2.1.5 Isomeric SMILES

C[C@@H]1CCC23CCC(=O)[C@H]2C1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CO)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Drosophilin B

2. Octahydro-5,8-dihydroxy-4,6,9,10- Tetramethyl-6-vinyl-3a,9-propano-3ah-cyclopenta- Cycloocten-1(4h)-one 8-glycolate

3. Pleuromutilin

2.2.2 Depositor-Supplied Synonyms

1. Pleuromutilin

2. Pleuromulin

3. 125-65-5

4. Drosophilin B

5. Hy-n2301

6. Mfcd28154633

7. S4436

8. Akos030241403

9. Cs-5813

10. D70392

11. (3as,4r,5s,6s,8r,9r,9ar,12r)-5-hydroxy-4,6,9,12-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl2-hydroxyacetate

12. [(2r,3s,4s,6r,8r,14r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₄O₅
Molecular Weight	378.5 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	378.24062418 g/mol
Monoisotopic Mass	378.24062418 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1