N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide

C39H71NO9 — CID 90352132

About N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide

N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide (PubChem CID 90352132) has the molecular formula C39H71NO9 and a molecular weight of 697.99 g/mol. Its IUPAC name is N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
• PubChem CID: 90352132
• Molecular Formula: C39H71NO9
• Molecular Weight: 697.99 g/mol
• Exact Mass: 697.51
• IUPAC Name: N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
• SMILES: CCC1OC(C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COC)[C@H](C)[C@H](O[C@@H]2OC(CC)[C@@H](O[C@@H]3OC(CC)[C@H](C)[C@H](C)C3C)[C@H](C)C2NC(C)=O)C1C
• InChI: InChI=1S/C39H71NO9/c1-15-29-21(6)19(4)23(8)37(44-29)49-36-25(10)33(40-28(13)41)39(45-31(36)17-3)47-34-24(9)32(18-42-14)46-38(26(34)11)48-35-22(7)20(5)27(12)43-30(35)16-2/h19-27,29-39H,15-18H2,1-14H3,(H,40,41)/t19-,20?,21+,22+,23?,24-,25+,26?,27?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-/m0/s1
• InChIKey: YVYVPPDCWCNHEQ-OHZMBTQTSA-N
• XLogP: 6.57
• TPSA: 102.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.99
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide?

The IUPAC name of N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide (CID 90352132) is N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide is CCC1OC(C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COC)[C@H](C)[C@H](O[C@@H]2OC(CC)[C@@H](O[C@@H]3OC(CC)[C@H](C)[C@H](C)C3C)[C@H](C)C2NC(C)=O)C1C.

What is the InChIKey of N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide?

The InChIKey is YVYVPPDCWCNHEQ-OHZMBTQTSA-N. The full InChI is InChI=1S/C39H71NO9/c1-15-29-21(6)19(4)23(8)37(44-29)49-36-25(10)33(40-28(13)41)39(45-31(36)17-3)47-34-24(9)32(18-42-14)46-38(26(34)11)48-35-22(7)20(5)27(12)43-30(35)16-2/h19-27,29-39H,15-18H2,1-14H3,(H,40,41)/t19-,20?,21+,22+,23?,24-,25+,26?,27?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide?

N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide has a molecular weight of 697.99 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide is sourced from PubChem (CID 90352132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).