[(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate

C46H88N2O13 — CID 70665927

About [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate

[(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate (PubChem CID 70665927) has the molecular formula C46H88N2O13 and a molecular weight of 877.21 g/mol. Its IUPAC name is [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate
• PubChem CID: 70665927
• Molecular Formula: C46H88N2O13
• Molecular Weight: 877.21 g/mol
• Exact Mass: 876.63
• IUPAC Name: [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate
• SMILES: CCC[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@H](C)O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O
• InChI: InChI=1S/C46H88N2O13/c1-17-21-27(5)39(56-23-20-19-22-36(49)47-14)30(8)41(51)46(13,54)35(18-2)60-43(53)31(9)40(61-37-25-45(12,55-16)42(52)33(11)58-37)29(7)32(10)59-44-38(50)34(24-28(6)57-44)48(15)26(3)4/h26-35,37-42,44,50-52,54H,17-25H2,1-16H3,(H,47,49)/t27-,28-,29-,30+,31-,32+,33+,34+,35-,37+,38-,39+,40+,41-,42+,44+,45-,46-/m1/s1
• InChIKey: UXJUBURLJQXTGE-KDOHWACHSA-N
• XLogP: 4.96
• TPSA: 194.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.21
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate?

The IUPAC name of [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate (CID 70665927) is [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate.

What is the SMILES notation for [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate?

The canonical SMILES for [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate is CCC[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@H](C)O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O.

What is the InChIKey of [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate?

The InChIKey is UXJUBURLJQXTGE-KDOHWACHSA-N. The full InChI is InChI=1S/C46H88N2O13/c1-17-21-27(5)39(56-23-20-19-22-36(49)47-14)30(8)41(51)46(13,54)35(18-2)60-43(53)31(9)40(61-37-25-45(12,55-16)42(52)33(11)58-37)29(7)32(10)59-44-38(50)34(24-28(6)57-44)48(15)26(3)4/h26-35,37-42,44,50-52,54H,17-25H2,1-16H3,(H,47,49)/t27-,28-,29-,30+,31-,32+,33+,34+,35-,37+,38-,39+,40+,41-,42+,44+,45-,46-/m1/s1.

What are the key properties of [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate?

[(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate has a molecular weight of 877.21 g/mol, XLogP of 4.96, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate is sourced from PubChem (CID 70665927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).