Cas no 114828-47-6 (2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI))

2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI) structure
114828-47-6 structure
Product Name:2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI)
CAS No:114828-47-6
MF:C49H76O16
MW:921.11815738678
CID:166925
PubChem ID:163943
Update Time:2025-04-19

2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI)
    • 2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]oc
    • periplocoside C
    • 2-({17-hydroxy-17-[1-({5-[(5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-4-methoxy-6,9'-dimethyloctahydro-5a'H-spiro[pyran-2,3'-pyrano[3,4-c][1,2,5]trioxepin]
    • 2H-Pyran-3(6H)-one, 2-(((3beta,20S)-20-((5-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)tetrahydro-4-methoxy-6,9'-dimethylspiro(2H-pyran-2,3'(4'H)-(7H)pyrano(3,4-c)(1,2,5)trioxepin)-7'-yl)oxy)-17-hydroxypregn-5-en-3-yl)oxy)-4-methoxy-6-methy
    • 114828-47-6
    • 6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
    • Inchi： 1S/C49H76O16/c1-25-19-35(53-8)42(51)45(57-25)61-31-13-16-46(6)30(20-31)11-12-32-33(46)14-17-47(7)34(32)15-18-49(47,52)29(5)60-39-22-37-44(27(3)59-39)64-65-48(24-56-37)23-38(55-10)43(28(4)63-48)62-40-21-36(54-9)41(50)26(2)58-40/h11,19,25-29,31-34,36-41,43-45,50,52H,12-18,20-24H2,1-10H3
    • InChI Key： OKQKFNTWEWCEEK-UHFFFAOYSA-N
    • SMILES： OC1(C(C)OC2CC3C(C(C)O2)OOC2(CC(C(C(C)O2)OC2CC(C(C(C)O2)O)OC)OC)CO3)CCC2C3CC=C4CC(CCC4(C)C3CCC21C)OC1C(C(=CC(C)O1)OC)=O

Computed Properties

  • Exact Mass: 920.51348
  • Monoisotopic Mass: 920.51333633g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 65
  • Rotatable Bond Count: 10
  • Complexity: 1780
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 22
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.9
  • Topological Polar Surface Area: 178?2

Experimental Properties

  • PSA: 177.52

2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI) Related Literature

Related Categories

114828-47-6 (2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-5-[(2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl)oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-7'-yl]oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-,(2R)- (9CI)) Related Products

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