ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate

C44H82N2O14 — CID 71256578

About ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate

ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate (PubChem CID 71256578) has the molecular formula C44H82N2O14 and a molecular weight of 863.14 g/mol. Its IUPAC name is ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate
• PubChem CID: 71256578
• Molecular Formula: C44H82N2O14
• Molecular Weight: 863.14 g/mol
• Exact Mass: 862.58
• IUPAC Name: ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate
• SMILES: CCOC(=O)CCCCN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O
• InChI: InChI=1S/C44H82N2O14/c1-15-32-44(11,53)37(49)29(7)46(13)24-25(3)22-42(9,52)39(60-41-35(48)31(21-26(4)56-41)45(12)20-18-17-19-33(47)55-16-2)27(5)36(28(6)40(51)58-32)59-34-23-43(10,54-14)38(50)30(8)57-34/h25-32,34-39,41,48-50,52-53H,15-24H2,1-14H3
• InChIKey: GDGMSEILIWBARN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 206.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate?

The IUPAC name of ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate (CID 71256578) is ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate.

What is the SMILES notation for ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate?

The canonical SMILES for ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate is CCOC(=O)CCCCN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O.

What is the InChIKey of ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate?

The InChIKey is GDGMSEILIWBARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N2O14/c1-15-32-44(11,53)37(49)29(7)46(13)24-25(3)22-42(9,52)39(60-41-35(48)31(21-26(4)56-41)45(12)20-18-17-19-33(47)55-16-2)27(5)36(28(6)40(51)58-32)59-34-23-43(10,54-14)38(50)30(8)57-34/h25-32,34-39,41,48-50,52-53H,15-24H2,1-14H3.

What are the key properties of ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate?

ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate has a molecular weight of 863.14 g/mol, XLogP of 3.00, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[[2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]pentanoate is sourced from PubChem (CID 71256578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).