Alfaprostol

Synopsis, Chemistry

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Also known as: 74176-31-1, Schembl1477303, Dtxsid001021621, Q15633920

Molecular Formula

C₂₄H₃₈O₅

Molecular Weight

406.6 g/mol

InChI Key

OZDSQCVLNUIYLN-OVFHROADSA-N

1 2D Structure

Alfaprostol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (Z)-7-[(1R,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxypent-1-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

2.1.2 InChI

InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21?,22-,23+/m0/s1

2.1.3 InChI Key

OZDSQCVLNUIYLN-OVFHROADSA-N

2.1.4 Canonical SMILES

COC(=O)CCCC=CCC1C(CC(C1C#CC(CCC2CCCCC2)O)O)O

2.1.5 Isomeric SMILES

COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H](C1C#C[C@H](CCC2CCCCC2)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. K-11941

2.2.2 Depositor-Supplied Synonyms

1. 74176-31-1

2. Schembl1477303

3. Dtxsid001021621

4. Q15633920

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₈O₅
Molecular Weight	406.6 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	406.27192431 g/mol
Monoisotopic Mass	406.27192431 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	581
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1