methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate

C38H53NO11 — CID 158182072

About methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate

methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 158182072) has the molecular formula C38H53NO11 and a molecular weight of 699.84 g/mol. Its IUPAC name is methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
• PubChem CID: 158182072
• Molecular Formula: C38H53NO11
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.36
• IUPAC Name: methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
• SMILES: COC(=O)C1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](C)C(C)C1OC(C)=O
• InChI: InChI=1S/C38H53NO11/c1-24-25(2)32(48-28(5)40)37(47-27(24)4)49-33-31(41)26(3)36(50-34(33)35(42)44-6)45-21-15-9-14-20-39(22-29-16-10-7-11-17-29)38(43)46-23-30-18-12-8-13-19-30/h7-8,10-13,16-19,24-27,31-34,36-37,41H,9,14-15,20-23H2,1-6H3/t24-,25?,26?,27+,31-,32?,33-,34?,36+,37+/m1/s1
• InChIKey: MSINJNQDXXWKPW-GGKKLABGSA-N
• XLogP: 5.24
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate?

The IUPAC name of methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate (CID 158182072) is methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate?

The canonical SMILES for methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate is COC(=O)C1O[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](C)C(C)C1OC(C)=O.

What is the InChIKey of methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate?

The InChIKey is MSINJNQDXXWKPW-GGKKLABGSA-N. The full InChI is InChI=1S/C38H53NO11/c1-24-25(2)32(48-28(5)40)37(47-27(24)4)49-33-31(41)26(3)36(50-34(33)35(42)44-6)45-21-15-9-14-20-39(22-29-16-10-7-11-17-29)38(43)46-23-30-18-12-8-13-19-30/h7-8,10-13,16-19,24-27,31-34,36-37,41H,9,14-15,20-23H2,1-6H3/t24-,25?,26?,27+,31-,32?,33-,34?,36+,37+/m1/s1.

What are the key properties of methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate?

methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 699.84 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 158182072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).