diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium

C39H69N2O7+ — CID 90440635

About diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium

diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium (PubChem CID 90440635) has the molecular formula C39H69N2O7+ and a molecular weight of 677.99 g/mol. Its IUPAC name is diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium.

Molecular Properties

• Compound Name: diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium
• PubChem CID: 90440635
• Molecular Formula: C39H69N2O7+
• Molecular Weight: 677.99 g/mol
• Exact Mass: 677.51
• IUPAC Name: diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N(C)CCC[N+](C)(CC)CC)/C=C/[C@@H]1C
• InChI: InChI=1S/C39H69N2O7/c1-12-32(42)31(8)37-33(46-37)25-27(4)17-15-18-29(6)36-30(7)19-20-34(39(9,45)22-21-28(5)26-35(43)48-36)47-38(44)40(10)23-16-24-41(11,13-2)14-3/h15,17-20,27-28,30-34,36-37,42,45H,12-14,16,21-26H2,1-11H3/q+1/b17-15+,20-19+,29-18+/t27-,28-,30+,31-,32+,33-,34+,36-,37-,39-/m1/s1
• InChIKey: SYBCOUCDBFXBDW-AOWHFLPKSA-N
• XLogP: 6.68
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.99
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium?

The IUPAC name of diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium (CID 90440635) is diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium.

What is the SMILES notation for diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium?

The canonical SMILES for diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N(C)CCC[N+](C)(CC)CC)/C=C/[C@@H]1C.

What is the InChIKey of diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium?

The InChIKey is SYBCOUCDBFXBDW-AOWHFLPKSA-N. The full InChI is InChI=1S/C39H69N2O7/c1-12-32(42)31(8)37-33(46-37)25-27(4)17-15-18-29(6)36-30(7)19-20-34(39(9,45)22-21-28(5)26-35(43)48-36)47-38(44)40(10)23-16-24-41(11,13-2)14-3/h15,17-20,27-28,30-34,36-37,42,45H,12-14,16,21-26H2,1-11H3/q+1/b17-15+,20-19+,29-18+/t27-,28-,30+,31-,32+,33-,34+,36-,37-,39-/m1/s1.

What are the key properties of diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium?

diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium has a molecular weight of 677.99 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[3-[[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl-methylamino]propyl]-methylazanium is sourced from PubChem (CID 90440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).