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75139-06-9 | 2(5H)-Furanone,4-hydroxy-3-[(2S)-2-[(1S,2S,6R)-2-[(1E)-3-hydroxy-2-[(2R,3R,6S)-tetrahydro-3-methyl-6-[(1E,3S)-3-[(2R,3S,5R)-tetrahydro-5-[(1S)-1-methoxyethyl]-3-methyl-2-furanyl]-1-buten-1-yl]-2H-pyran-2-yl]-1-propen-1-yl]-6-methylcyclohexyl]-1-oxopropyl]
CAS No: 75139-06-9 Catalog No: AG005E39 MDL No:
Product Description
Catalog Number:
AG005E39
Chemical Name:
2(5H)-Furanone,4-hydroxy-3-[(2S)-2-[(1S,2S,6R)-2-[(1E)-3-hydroxy-2-[(2R,3R,6S)-tetrahydro-3-methyl-6-[(1E,3S)-3-[(2R,3S,5R)-tetrahydro-5-[(1S)-1-methoxyethyl]-3-methyl-2-furanyl]-1-buten-1-yl]-2H-pyran-2-yl]-1-propen-1-yl]-6-methylcyclohexyl]-1-oxopropyl]
CAS Number:
75139-06-9
Molecular Formula:
C35H54O8
Molecular Weight:
602.7985
IUPAC Name:
(3E)-3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(E)-3-hydroxy-2-[(2R,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione
InChI:
InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3/b13-11+,26-16+,32-31+/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1
InChI Key:
XZJAKURZQBNKKX-QFQDJZPHSA-N
SMILES:
CO[C@H]([C@H]1C[C@@H](C(O1)[C@H](/C=C/[C@@H]1CC[C@H]([C@@H](O1)/C(=C/[C@H]1CCC[C@H]([C@H]1[C@@H](C(=O)C1=C(O)OCC1=O)C)C)/CO)C)C)C)C
UNII:
BZ5N591H97
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
3
Exact Mass:
602.382g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
602.809g/mol
Monoisotopic Mass:
602.382g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
Literature
| Title | Journal |
|---|---|
| The effect of ruthenium(III) chloride on the formation of protonated parent ions in electrospray mass spectrometry. | Chemical communications (Cambridge, England) 20031107 |
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