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127521-69-1 | Tylonolide, 3-deoxy-5-O-[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]- (9CI)
CAS No: 127521-69-1 Catalog No: AG000X5L MDL No:
Product Description
Catalog Number:
AG000X5L
Chemical Name:
Tylonolide, 3-deoxy-5-O-[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]- (9CI)
CAS Number:
127521-69-1
Molecular Formula:
C31H51NO8
Molecular Weight:
565.7385
IUPAC Name:
2-[(5S,6R,7R,9R,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
InChI:
InChI=1S/C31H51NO8/c1-8-27-24(18-34)15-19(2)9-11-26(35)21(4)16-23(13-14-33)30(20(3)10-12-28(36)39-27)40-31-29(37)25(32(6)7)17-22(5)38-31/h9,11,14-15,20-25,27,29-31,34,37H,8,10,12-13,16-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,27+,29+,30+,31-/m0/s1
InChI Key:
IBYMOKAONAMZRG-ADXSEDMUSA-N
SMILES:
O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)CC[C@@H]([C@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)CC)CO)/C
Properties
Complexity:
887
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
565.361g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
565.748g/mol
Monoisotopic Mass:
565.361g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.9
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