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149751-81-5 | Urs-11-en-28-oic acid, 13-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, γ-lactone, (3β)- (9CI)
CAS No: 149751-81-5 Catalog No: AG001LZV MDL No:MFCD00867603
Product Description
Catalog Number:
AG001LZV
Chemical Name:
Urs-11-en-28-oic acid, 13-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, γ-lactone, (3β)- (9CI)
CAS Number:
149751-81-5
MDL Number:
MFCD00867603
IUPAC Name:
[(1S,4S,5R,10S,13S,17S,19S)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI:
InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/b12-10+/t24?,25-,29?,30?,31-,33?,36-,37+,38-,39-,40-/m0/s1
InChI Key:
IOGXUTZMCFOAOS-PJBOOADGSA-N
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
1
Exact Mass:
630.392g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
630.866g/mol
Monoisotopic Mass:
630.392g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
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