methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C33H41NO17 — CID 118411091

About methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 118411091) has the molecular formula C33H41NO17 and a molecular weight of 723.68 g/mol. Its IUPAC name is methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 118411091
• Molecular Formula: C33H41NO17
• Molecular Weight: 723.68 g/mol
• Exact Mass: 723.24
• IUPAC Name: methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(Oc2ccc3c(C)cc(=O)oc3c2)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C1O
• InChI: InChI=1S/C33H41NO17/c1-15-12-24(39)48-22-13-20(10-11-21(15)22)49-33(30(41)43-9)29(40)28(47-19(5)38)25(34-31(42)51-32(6,7)8)27(50-33)26(46-18(4)37)23(45-17(3)36)14-44-16(2)35/h10-13,23,25-29,40H,14H2,1-9H3,(H,34,42)/t23-,25+,26-,27?,28?,29?,33-/m1/s1
• InChIKey: ZDAAHFCSXLEWMW-IXJFXMHOSA-N
• XLogP: 1.36
• TPSA: 238.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 118411091) is methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Oc2ccc3c(C)cc(=O)oc3c2)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C1O.

What is the InChIKey of methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is ZDAAHFCSXLEWMW-IXJFXMHOSA-N. The full InChI is InChI=1S/C33H41NO17/c1-15-12-24(39)48-22-13-20(10-11-21(15)22)49-33(30(41)43-9)29(40)28(47-19(5)38)25(34-31(42)51-32(6,7)8)27(50-33)26(46-18(4)37)23(45-17(3)36)14-44-16(2)35/h10-13,23,25-29,40H,14H2,1-9H3,(H,34,42)/t23-,25+,26-,27?,28?,29?,33-/m1/s1.

What are the key properties of methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 723.68 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).