2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione

C32H58N2O10 — CID 87206089

About 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione

2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione (PubChem CID 87206089) has the molecular formula C32H58N2O10 and a molecular weight of 630.82 g/mol. Its IUPAC name is 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione.

Molecular Properties

• Compound Name: 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
• PubChem CID: 87206089
• Molecular Formula: C32H58N2O10
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.41
• IUPAC Name: 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
• SMILES: CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)CC3CO3)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
• InChI: InChI=1S/C32H58N2O10/c1-11-24-32(8,40)27(37)21(6)33(9)14-17(2)13-31(7,39)28(19(4)25(35)20(5)29(38)43-24)44-30-26(36)23(12-18(3)42-30)34(10)15-22-16-41-22/h17-24,26-28,30,36-37,39-40H,11-16H2,1-10H3
• InChIKey: WKHLWTRYQDQLET-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 161.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The IUPAC name of 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione (CID 87206089) is 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione.

What is the SMILES notation for 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The canonical SMILES for 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione is CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)CC3CO3)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O.

What is the InChIKey of 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The InChIKey is WKHLWTRYQDQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O10/c1-11-24-32(8,40)27(37)21(6)33(9)14-17(2)13-31(7,39)28(19(4)25(35)20(5)29(38)43-24)44-30-26(36)23(12-18(3)42-30)34(10)15-22-16-41-22/h17-24,26-28,30,36-37,39-40H,11-16H2,1-10H3.

What are the key properties of 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione has a molecular weight of 630.82 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione is sourced from PubChem (CID 87206089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).