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Home> Hot Product Listed 3   > 3β-Fluoroestr-5(10)-en-17β-ol acetate
62010-37-1 structure

3β-Fluoroestr-5(10)-en-17β-ol acetate

Iupac Name:disodium;N-[(3R,6S)-6-carboxy-2-[(1R,2S)-2-[(2S,5R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-6-[(2S,4S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxan-3-yl]ethanimidate
CAS No.:62010-37-1
EINECS(EC#): 246-552-8
Molecular Weight:1516.726
Molecular Formula:C9H10N2SE (isomer)
Names and Identifiers
Synonyms

3beta-fluoroestr-5(10)-en-17beta-ol acetate estr-5(10)-en-17.beta.-ol, 3.beta.-fluoro-, acetate estr-5(10)-en-17-ol, 3-fluoro-, acetate, (3.beta.,17.beta.)- MWDZUDJEILJHBQ-CHZZJNJQSA-N

Inchi
InChI=1S/C70H125N3O29.2Na/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74;;/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94);;/q;2*+1/p-2/b33-31+;;/t44-,45+,46?,47?,48+,49?,50-,51-,53+,54+,55-,56+,57-,58?,59?,60?,61+,62?,63?,64-,65+,66-,69+,70-;;/m0../s1
InChkey
LGRBZCLULGFXOD-RGFRAFBISA-L
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)N=C(C)[O-])O)C(=O)O)O)N=C(C)[O-])O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O.[Na+].[Na+]
Computational chemical data
  • Molecular Weight:1516.726g/mol
  • Molecular Formula:C9H10N2SE
  • Compound Is Canonicalized:True
  • Exact Mass:1515.804
  • Monoisotopic Mass:1515.804
  • Complexity:2440
  • Rotatable Bond Count:52
  • Hydrogen Bond Donor Count:17
  • Hydrogen Bond Acceptor Count:31
  • Topological Polar Surface Area:532A^2
  • Heavy Atom Count:104
  • Defined Atom Stereocenter Count:16
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/PjAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgCo ACHyHAIAAAAgAAAICIFYAAgTFBIAgQQnUAAHlgCfEAP6+a2QAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-21-68404353-215
  • Fax:
  • Tel:1-631-5046093
  • Fax:1-631-6147828
  • Tel:+46 18 30 28 95
  • Fax:+46 8 778 22 32
 
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