CID 86706182

HCID 86706182CAS 1516887-32-3

Grundinformationen

Standard-SMILES
C/C=C1\C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey
SXDZXAFUWCERDJ-CXHHNCLUSA-N
Summenformel
C27H42O4
Durchschnittliche Molmasse
430,6 g/mol
Monoisotopische Masse
430,30830982

Namen und Bezeichner

Bevorzugter Name
CID 86706182
IUPAC
methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Namen und Synonyme

863239-59-2(R)-Methyl 4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoatemethyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate1516887-32-3Methyl (R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-Ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateSCHEMBL19894418SXDZXAFUWCERDJ-CXHHNCLUSA-NDTXSID101142135AC-30034SY421939(6Z)-3|A-Hydroxy-6-ethyliden-7-oxo-5y-cholan-24-oic acid methyl esterMethyl (6Z)-6-ethylidene-3alpha-hydroxy-7-oxo-5beta-cholan-24-oate
Weitere Namen anzeigen
Z-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid methyl esterCholan-24-oic acid, 6-ethylidene-3-hydroxy-7-oxo-, methyl ester, (3I+/-,5I(2),6Z)-

Datenbank-Bezeichner

CAS
1516887-32-3
PubChem CID
86706182
DTXSID
DTXSID101142135

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5,7
Polarare Oberfläche (TPSA)
63,6 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
5
Schwere Atome
31

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9

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