About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate (PubChem CID 161422015) has the molecular formula C142H202N8O70
and a molecular weight of 3141.16 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate.
Frequently Asked Questions
What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate (CID 161422015) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCOCCOCCN(CCOCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(=O)COCCOCCONC(=O)OC(C)(C)C)c1.CC(=O)OCc1ccc(O[C@@H]2O[C@H](C)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)c(C(=O)O)c1.COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(C)=O)cc2C(=O)NCCOCCOCCN(CCOCCOCCNC(=O)c2cc(COC(C)=O)ccc2O[C@@H]2O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)COCCOCCONC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](C)C1C.O=C=O.O=C=O.O=C=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?
The InChIKey is VWVXTAGVNSVLIV-YNRUHWRKSA-N. The full InChI is InChI=1S/C65H96N4O28.C54H80N4O28.C20H26O8.3CO2/c1-39-40(2)57(92-46(8)73)62(96-56(39)61(78)80-13)94-52-16-14-48(36-87-43(5)70)34-50(52)59(76)66-18-22-81-26-28-83-24-20-69(54(75)38-86-31-30-85-32-33-89-68-64(79)97-65(10,11)12)21-25-84-29-27-82-23-19-67-60(77)51-35-49(37-88-44(6)71)15-17-53(51)95-63-58(93-47(9)74)55(91-45(7)72)41(3)42(4)90-63;1-32(59)79-28-34-6-8-39(83-51-45(66)42(63)38(61)30-81-51)36(26-34)48(68)55-10-14-73-18-20-75-16-12-58(41(62)31-78-23-22-77-24-25-82-57-53(72)86-54(3,4)5)13-17-76-21-19-74-15-11-56-49(69)37-27-35(29-80-33(2)60)7-9-40(37)84-52-46(67)43(64)44(65)47(85-52)50(70)71;1-10-11(2)18(27-14(5)22)20(26-12(10)3)28-17-7-6-15(9-25-13(4)21)8-16(17)19(23)24;3*2-1-3/h14-17,34-35,39-42,55-58,62-63H,18-33,36-38H2,1-13H3,(H,66,76)(H,67,77)(H,68,79);6-9,26-27,38,42-47,51-52,61,63-67H,10-25,28-31H2,1-5H3,(H,55,68)(H,56,69)(H,57,72)(H,70,71);6-8,10-12,18,20H,9H2,1-5H3,(H,23,24);;;/t39?,40-,41+,42+,55-,56-,57+,58+,62+,63-;38-,42+,43+,44+,45-,46-,47+,51+,52-;10-,11-,12+,18+,20-;;;/m010.../s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate?
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate has a molecular weight of 3141.16 g/mol, XLogP of 1.93, 85 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 161422015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).