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Fulvestrant 17-ketone

PropertiesImage
MNX_IDMNXM1594567 Image of MNXM1594567
referencevmhM:fulv17ktn
vmhM:fulv17ktn
formulaC32H45F5O3S
global charge0
mol weight604.766
InChIKeyKQDQOVMMZCHGQS-YCCWCITDSA-N
InChIInChI=1S/C32H45F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-27,29,38H,2-10,13-20H2,1H3/t22-,26-,27+,29-,30+,41?/m1/s1
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O
MNX internals
InChI (mnx)InChI=1/C32H45F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-27,29,38H,2-10,13-20H2,1H3/t22-,26-,27+,29-,30+,41?/m1/s1 Image of MNXM1594567
SMILES (mnx)[CH3:1][C@:30]12[CH2:17][CH2:15][C@@H:26]3[c:25]4[cH:12][cH:11][c:24]([OH:38])[cH:21][c:23]4[CH2:20][C@@H:22]([CH2:10][CH2:7][CH2:5][CH2:3][CH2:2][CH2:4][CH2:6][CH2:8][CH2:18][S+:41]([CH2:19][CH2:9][CH2:16][C:31]([C:32]([F:35])([F:36])[F:37])([F:33])[F:34])[O-:40])[C@H:29]3[C@@H:27]1[CH2:13][CH2:14][C:28]2=[O:39]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

vmhM:fulv17ktn
vmhM:fulv17ktn
vmhmetabolite:fulv17ktn
vmhmetabolite:fulv17ktn
KQDQOVMMZCHGQS-YCCWCITDSA-N 		Fulvestrant 17-ketone

vmhM:M_fulv17ktn 		secondary/obsolete/fantasy identifier