(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid

C48H84N4O12 — CID 88937497

IUPAC(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid
SMILESCOc1ccccc1C(C)(C)N(C)CCN(C)C[C@@]1(O)[C@H](C)O[C@@H](O[C@@H]([C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)N2CCC2)OC)[C@@H](C)C(=O)O)C[C@@]1(C)OC
InChIInChI=1S/C48H84N4O12/c1-29(39(53)33(5)52-21-18-22-52)26-46(9,59-14)42(64-44-40(54)36(49)25-30(2)61-44)31(3)41(32(4)43(55)56)63-38-27-47(10,60-15)48(57,34(6)62-38)28-50(11)23-24-51(12)45(7,8)35-19-16-17-20-37(35)58-13/h16-17,19-20,29-34,36,38,40-42,44,54,57H,18,21-28,49H2,1-15H3,(H,55,56)/t29-,30-,31+,32-,33+,34+,36+,38+,40-,41+,42-,44+,46+,47-,48-/m1/s1
InChIKeyLZIHQJNJLCCJQH-HEIMAPTKSA-N
MW909.22 g/mol
LogP4.11
Rot. Bonds24

About (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid

(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid (PubChem CID 88937497) has the molecular formula C48H84N4O12 and a molecular weight of 909.22 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid
PubChem CID88937497
Molecular FormulaC48H84N4O12
Molecular Weight909.22 g/mol
Exact Mass908.61
IUPAC Name(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid
SMILESCOc1ccccc1C(C)(C)N(C)CCN(C)C[C@@]1(O)[C@H](C)O[C@@H](O[C@@H]([C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)N2CCC2)OC)[C@@H](C)C(=O)O)C[C@@]1(C)OC
InChIInChI=1S/C48H84N4O12/c1-29(39(53)33(5)52-21-18-22-52)26-46(9,59-14)42(64-44-40(54)36(49)25-30(2)61-44)31(3)41(32(4)43(55)56)63-38-27-47(10,60-15)48(57,34(6)62-38)28-50(11)23-24-51(12)45(7,8)35-19-16-17-20-37(35)58-13/h16-17,19-20,29-34,36,38,40-42,44,54,57H,18,21-28,49H2,1-15H3,(H,55,56)/t29-,30-,31+,32-,33+,34+,36+,38+,40-,41+,42-,44+,46+,47-,48-/m1/s1
InChIKeyLZIHQJNJLCCJQH-HEIMAPTKSA-N
XLogP4.11
TPSA195.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.22
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid?
The IUPAC name of (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid (CID 88937497) is (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid.
What is the SMILES notation for (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid?
The canonical SMILES for (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid is COc1ccccc1C(C)(C)N(C)CCN(C)C[C@@]1(O)[C@H](C)O[C@@H](O[C@@H]([C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)N2CCC2)OC)[C@@H](C)C(=O)O)C[C@@]1(C)OC.
What is the InChIKey of (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid?
The InChIKey is LZIHQJNJLCCJQH-HEIMAPTKSA-N. The full InChI is InChI=1S/C48H84N4O12/c1-29(39(53)33(5)52-21-18-22-52)26-46(9,59-14)42(64-44-40(54)36(49)25-30(2)61-44)31(3)41(32(4)43(55)56)63-38-27-47(10,60-15)48(57,34(6)62-38)28-50(11)23-24-51(12)45(7,8)35-19-16-17-20-37(35)58-13/h16-17,19-20,29-34,36,38,40-42,44,54,57H,18,21-28,49H2,1-15H3,(H,55,56)/t29-,30-,31+,32-,33+,34+,36+,38+,40-,41+,42-,44+,46+,47-,48-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid?
(2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid has a molecular weight of 909.22 g/mol, XLogP of 4.11, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S,8R,10S)-5-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(azetidin-1-yl)-3-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-5-[[2-[2-(2-methoxyphenyl)propan-2-yl-methylamino]ethyl-methylamino]methyl]-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-9-oxoundecanoic acid is sourced from PubChem (CID 88937497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).