3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C39H54N2O14 — CID 10055990

About 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10055990) has the molecular formula C39H54N2O14 and a molecular weight of 774.86 g/mol. Its IUPAC name is 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10055990
• Molecular Formula: C39H54N2O14
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.36
• IUPAC Name: 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• SMILES: C=C(CC[C@]12O[C@H](C(=O)O/N=C(\C)N)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C39H54N2O14/c1-10-22(2)20-23(3)16-17-29(43)52-32-31(44)37(19-18-24(4)30(51-27(7)42)25(5)21-28-14-12-11-13-15-28)53-33(34(45)54-41-26(6)40)38(48,35(46)49-8)39(32,55-37)36(47)50-9/h11-17,22-23,25,30-33,44,48H,4,10,18-21H2,1-3,5-9H3,(H2,40,41)/b17-16+/t22-,23+,25+,30+,31+,32+,33+,37-,38+,39-/m0/s1
• InChIKey: JACFRZVHOAKNED-UEEMOWEQSA-N
• XLogP: 2.81
• TPSA: 228.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10055990) is 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

What is the SMILES notation for 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@]12O[C@H](C(=O)O/N=C(\C)N)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is JACFRZVHOAKNED-UEEMOWEQSA-N. The full InChI is InChI=1S/C39H54N2O14/c1-10-22(2)20-23(3)16-17-29(43)52-32-31(44)37(19-18-24(4)30(51-27(7)42)25(5)21-28-14-12-11-13-15-28)53-33(34(45)54-41-26(6)40)38(48,35(46)49-8)39(32,55-37)36(47)50-9/h11-17,22-23,25,30-33,44,48H,4,10,18-21H2,1-3,5-9H3,(H2,40,41)/b17-16+/t22-,23+,25+,30+,31+,32+,33+,37-,38+,39-/m0/s1.

What are the key properties of 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 774.86 g/mol, XLogP of 2.81, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10055990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).