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(8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

HCID 260705
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Basic information

CAS
1238-54-6
Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(OO)[C@H]3CC[C@@]21C
InChIKey
UOTMWSQOLMXLKR-RPZLJYRGSA-N
Molecular formula
C20H26O4
Average molar mass
330.4 g/mol
Monoisotopic mass
330.18310931

Names & identifiers

Preferred name
(8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC
(8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
English name
(17R)-10β-Hydroperoxy-17-hydroxy-19-norpregn-4-en-20-yn-3-one
Molecular formula
C20H26O4
Molecular weight
330.42

Names & synonyms

1238-54-61WA9976D9ONSC-92351Sch 10015NSC92351NSC 92351SCH-10015(8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-oneBRN 2063727UNII-1WA9976D9OSCHEMBL350034310-beta-Hydroperoxy-17-alpha-ethynyl-4-estren-17-beta-ol-3-one
Show more names
(17R)-10β-Hydroperoxy-17-hydroxy-19-norpregn-4-en-20-yn-3-one19-Norpregn-4-en-20-yn-3-one, 10-hydroperoxy-17-hydroxy-, (17α)- (9CI)
10beta-Hydroperoxy-19-norethisterone19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 10-hydroperoxy-17-hydroxy-19-Norpregn-4-en-20-yn-3-one, 10-hydroperoxy-17-hydroxy-, (17-alpha)-10.BETA.-HYDROPEROXY-19-NORETHISTERONE19-NORPREGN-4-EN-20-YN-3-ONE, 10-HYDROPEROXY-17-HYDROXY-, (17.ALPHA.)-

Database identifiers

CAS
1238-54-6
PubChem CID
260705
UNII
1WA9976D9O
Nikkaji
J59.377J

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
66.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
24
Formal charge
0
Complexity
658

Physicochemical properties

Melting point
265 · 265-267 °C
Boiling point
387.85 °C · 387.85°C (rough estimate)
Density
1.0628 · 1.0628 (rough estimate)
refractive index
1.4434 · 1.4434 (estimate)
pka
11.86 · 11.860±0.60(predicted)
FDA UNII
1 WA9976D9O · 1WA9976D9O

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