methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

C31H32F3NO12 — CID 10100941

About methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 10100941) has the molecular formula C31H32F3NO12 and a molecular weight of 667.59 g/mol. Its IUPAC name is methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 10100941
• Molecular Formula: C31H32F3NO12
• Molecular Weight: 667.59 g/mol
• Exact Mass: 667.19
• IUPAC Name: methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](CNC(=O)C(F)(F)F)C[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O
• InChI: InChI=1S/C31H32F3NO12/c1-4-30(44)9-15(47-16-8-12(7-11(2)46-16)10-35-29(43)31(32,33)34)19-20(23(30)28(42)45-3)27(41)22-21(26(19)40)24(38)17-13(36)5-6-14(37)18(17)25(22)39/h5-6,11-12,15-16,23,36-37,40-41,44H,4,7-10H2,1-3H3,(H,35,43)/t11-,12+,15-,16-,23-,30+/m0/s1
• InChIKey: YRYOWDCSNDTQSZ-CCCLEKIWSA-N
• XLogP: 2.96
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The IUPAC name of methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 10100941) is methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

What is the SMILES notation for methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The canonical SMILES for methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](CNC(=O)C(F)(F)F)C[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O.

What is the InChIKey of methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

The InChIKey is YRYOWDCSNDTQSZ-CCCLEKIWSA-N. The full InChI is InChI=1S/C31H32F3NO12/c1-4-30(44)9-15(47-16-8-12(7-11(2)46-16)10-35-29(43)31(32,33)34)19-20(23(30)28(42)45-3)27(41)22-21(26(19)40)24(38)17-13(36)5-6-14(37)18(17)25(22)39/h5-6,11-12,15-16,23,36-37,40-41,44H,4,7-10H2,1-3H3,(H,35,43)/t11-,12+,15-,16-,23-,30+/m0/s1.

What are the key properties of methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?

methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 667.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 10100941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).