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114451-31-9 | Benzeneacetic acid, (2R,3R,4R,6S)-2-[(1S)-2-[[(2E,4E,6S,7S)-7-[(2R,4S,5S)-5-[(1E,3E,5E)-6-carboxy-1,3,5-hexatrienyl]tetrahydro-4-hydroxy-2-furanyl]-6-methoxy-5-methyl-2,4-octadienyl]amino]-1-[[[O-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-L-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl]oxy]methyl]-2-oxoethyl]tetrahydro-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadienyl]-2H-pyran-3-yl ester (9CI)
CAS No: 114451-31-9 Catalog No: AG000EFI MDL No:
Product Description
Catalog Number:
AG000EFI
Chemical Name:
Benzeneacetic acid, (2R,3R,4R,6S)-2-[(1S)-2-[[(2E,4E,6S,7S)-7-[(2R,4S,5S)-5-[(1E,3E,5E)-6-carboxy-1,3,5-hexatrienyl]tetrahydro-4-hydroxy-2-furanyl]-6-methoxy-5-methyl-2,4-octadienyl]amino]-1-[[[O-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-L-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl]oxy]methyl]-2-oxoethyl]tetrahydro-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-1,3-pentadienyl]-2H-pyran-3-yl ester (9CI)
CAS Number:
114451-31-9
Molecular Formula:
C65H95NO21
Molecular Weight:
1226.4439
IUPAC Name:
7-[(2R,3R)-5-[(2S)-8-[[2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-penta-1,3-dienyl-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[(2S,4R,6R)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
InChI:
InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/t39-,40+,41+,42+,44?,45+,46+,47?,48+,49+,50-,51-,54-,55+,56-,57-,58?,59?,60+,61-,62+,65+/m0/s1
InChI Key:
UDVVGDCMWCVRCO-CUFFYTIGSA-N
SMILES:
CC=CC=C[C@@H]1O[C@](O)(C(C(=O)NC/C=C/C=C(/C([C@H](C2O[C@@H]([C@@H](C2)O)/C=C/C=C/C=C/C(=O)O)C)OC)\C)CO[C@@H]2C[C@@H](OC)C([C@H](O2)C)O[C@H]2C[C@H](OC)[C@@H]([C@H](O2)C)O[C@@H]2C[C@@H](OC)[C@H]([C@H](O2)C)O)[C@@H]([C@@H](C1(C)C)O)OC(=O)Cc1ccccc1
Properties
Complexity:
2370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
18
Defined Bond Stereocenter Count:
0
Exact Mass:
1225.64g/mol
Formal Charge:
0
Heavy Atom Count:
87
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1226.461g/mol
Monoisotopic Mass:
1225.64g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
284A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
7
XLogP3:
6.1
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