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101328-76-1 | Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl-, (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (1:1) (9CI)
CAS No: 101328-76-1 Catalog No: AG00048I MDL No:
Product Description
Catalog Number:
AG00048I
Chemical Name:
Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl-, (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (1:1) (9CI)
CAS Number:
101328-76-1
IUPAC Name:
(6aR,10aR)-7,9-dimethyl-4-pentyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinoline;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
InChI:
InChI=1S/C21H28N2.C20H18O8/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h7-9,11,14,18,20H,4-6,10,12-13H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t18-,20-;15-,16-/m11/s1
InChI Key:
QYINIADJZVQSAQ-GBJZYFBVSA-N
Properties
Complexity:
990
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
694.325g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
694.825g/mol
Monoisotopic Mass:
694.325g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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