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102395-75-5 | α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, compd. with 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline (1:1) (9CI)
CAS No: 102395-75-5 Catalog No: AG0007CI MDL No:
Product Description
Catalog Number:
AG0007CI
Chemical Name:
α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, compd. with 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline (1:1) (9CI)
CAS Number:
102395-75-5
Molecular Formula:
C63H85NO19
Molecular Weight:
1160.3443
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
InChI:
InChI=1S/C43H64O15.C20H21NO4/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46;1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55);5-8,10-12H,9H2,1-4H3/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+;/m0./s1
InChI Key:
AJVFRECHHYUSKO-FYSHDTCASA-N
SMILES:
O[C@@H]1[C@@H](O[C@@H]2C[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
Properties
Complexity:
2140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
19
Defined Bond Stereocenter Count:
0
Exact Mass:
1159.572g/mol
Formal Charge:
0
Heavy Atom Count:
83
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
1160.361g/mol
Monoisotopic Mass:
1159.572g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
308A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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