Cas no 59495-70-4 (17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester))

17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester) structure
59495-70-4 structure
Product Name:17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester)
CAS No:59495-70-4
MF:C33H42O12
MW:630.679391384125
CID:1059724
PubChem ID:71312884
Update Time:2025-04-20

17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester) Chemical and Physical Properties

Names and Identifiers

    • 17β-Acetyl-estradiol 3-(Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester)
    • 17Β-ACETYL-ESTRADIOL 3-(TRI-O-ACETYL-Β-D-GLUCURONIC ACID METHYL ESTER),WHITE SOLID
    • methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
    • 17-Acetyl-estradiol Tri-O-acetyl-
    • A-D-glucuronic Acid Methyl Ester
    • 59495-70-4
    • (17alpha)-17-(Acetyloxy)estra-1,3,5(10)-trien-3-yl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate
    • 17-Acetyl-estradiol Tri-O-acetyl-?-D-glucuronic Acid Methyl Ester
    • (17?)-17-Acetoxyestra-1,3,5(10)-trien-3-yl Tri-O-acetyl-?-D-glucuronic Acid Methyl Ester
    • DTXSID60746932
    • 17 beta -Acetyl-estradiol 3-(Tri-O-acetyl- beta -D-glucuronic Acid Methyl Ester)
    • 17BETA-ACETYL-ESTRADIOL 3-(TRI-O-ACETYL-BETA-D-GLUCURONIC ACID METHYL ESTER)
    • 17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester)
    • Inchi： 1S/C33H42O12/c1-16(34)40-26-12-11-25-24-9-7-20-15-21(8-10-22(20)23(24)13-14-33(25,26)5)44-32-30(43-19(4)37)28(42-18(3)36)27(41-17(2)35)29(45-32)31(38)39-6/h8,10,15,23-30,32H,7,9,11-14H2,1-6H3/t23-,24-,25+,26-,27+,28+,29+,30-,32-,33+/m1/s1
    • InChI Key： RWNQOWSIOCGYAE-DBXQIJSJSA-N
    • SMILES： O(C(C)=O)[C@@H]1CC[C@H]2[C@@H]3CCC4C=C(C=CC=4[C@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)OC(C)=O)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 630.26800
  • Monoisotopic Mass: 630.26762677g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 12
  • Complexity: 1150
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.4
  • Topological Polar Surface Area: 150?2

Experimental Properties

  • PSA: 149.96000
  • LogP: 3.54620

17b-Acetyl-estradiol 3-(Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester) Pricemore >>

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