butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate

C46H82N4O13 — CID 90455462

About butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate

butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate (PubChem CID 90455462) has the molecular formula C46H82N4O13 and a molecular weight of 899.18 g/mol. Its IUPAC name is butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate.

Molecular Properties

• Compound Name: butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
• PubChem CID: 90455462
• Molecular Formula: C46H82N4O13
• Molecular Weight: 899.18 g/mol
• Exact Mass: 898.59
• IUPAC Name: butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
• SMILES: CCC(C)OC(=O)C(C)C(OC1C[C@@](C)(OC)C(O)C(C)O1)C(C)[C@@H](OC1OC(C)CC(NC[C@@H]2N=C(c3cccn3C)O[C@@H]2C)[C@H]1O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)CO
• InChI: InChI=1S/C46H82N4O13/c1-15-26(3)58-43(55)29(6)39(62-37-21-46(11,57-14)40(54)32(9)60-37)28(5)41(45(10,56)20-25(2)23-50(13)30(7)36(52)24-51)63-44-38(53)33(19-27(4)59-44)47-22-34-31(8)61-42(48-34)35-17-16-18-49(35)12/h16-18,25-34,36-41,44,47,51-54,56H,15,19-24H2,1-14H3/t25-,26?,27?,28?,29?,30-,31-,32?,33?,34+,36+,37?,38-,39?,40?,41-,44?,45+,46-/m1/s1
• InChIKey: LWMOOMZQTCKKFG-BIQNXAHUSA-N
• XLogP: 2.75
• TPSA: 215.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.18
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The IUPAC name of butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate (CID 90455462) is butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate.

What is the SMILES notation for butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The canonical SMILES for butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate is CCC(C)OC(=O)C(C)C(OC1C[C@@](C)(OC)C(O)C(C)O1)C(C)[C@@H](OC1OC(C)CC(NC[C@@H]2N=C(c3cccn3C)O[C@@H]2C)[C@H]1O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)CO.

What is the InChIKey of butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The InChIKey is LWMOOMZQTCKKFG-BIQNXAHUSA-N. The full InChI is InChI=1S/C46H82N4O13/c1-15-26(3)58-43(55)29(6)39(62-37-21-46(11,57-14)40(54)32(9)60-37)28(5)41(45(10,56)20-25(2)23-50(13)30(7)36(52)24-51)63-44-38(53)33(19-27(4)59-44)47-22-34-31(8)61-42(48-34)35-17-16-18-49(35)12/h16-18,25-34,36-41,44,47,51-54,56H,15,19-24H2,1-14H3/t25-,26?,27?,28?,29?,30-,31-,32?,33?,34+,36+,37?,38-,39?,40?,41-,44?,45+,46-/m1/s1.

What are the key properties of butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate has a molecular weight of 899.18 g/mol, XLogP of 2.75, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate is sourced from PubChem (CID 90455462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).