(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane

C42H83N3O9 — CID 142209721

About (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane

(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane (PubChem CID 142209721) has the molecular formula C42H83N3O9 and a molecular weight of 774.14 g/mol. Its IUPAC name is (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane.

Molecular Properties

• Compound Name: (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane
• PubChem CID: 142209721
• Molecular Formula: C42H83N3O9
• Molecular Weight: 774.14 g/mol
• Exact Mass: 773.61
• IUPAC Name: (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane
• SMILES: CC.CCCNCC1C(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3CC(N(C)C)C[C@@H](C)O3)[C@](C)(O)C[C@@H](C)CN(C)C[C@@H](O)C(C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1C
• InChI: InChI=1S/C40H77N3O9.C2H6/c1-14-16-41-21-31-25(4)17-34(49-29(31)8)51-36-27(6)37(52-35-19-30(42(11)12)18-26(5)48-35)39(9,46)20-24(3)22-43(13)23-32(44)40(10,47)33(15-2)50-38(45)28(36)7;1-2/h24-37,41,44,46-47H,14-23H2,1-13H3;1-2H3/t24-,25?,26-,27+,28-,29?,30?,31?,32-,33-,34+,35+,36+,37-,39-,40?;/m1./s1
• InChIKey: XPXBAKOWASKJAS-YLYLEFOOSA-N
• XLogP: 5.05
• TPSA: 142.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.14
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane?

The IUPAC name of (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane (CID 142209721) is (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane.

What is the SMILES notation for (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane?

The canonical SMILES for (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane is CC.CCCNCC1C(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@H]3CC(N(C)C)C[C@@H](C)O3)[C@](C)(O)C[C@@H](C)CN(C)C[C@@H](O)C(C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1C.

What is the InChIKey of (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane?

The InChIKey is XPXBAKOWASKJAS-YLYLEFOOSA-N. The full InChI is InChI=1S/C40H77N3O9.C2H6/c1-14-16-41-21-31-25(4)17-34(49-29(31)8)51-36-27(6)37(52-35-19-30(42(11)12)18-26(5)48-35)39(9,46)20-24(3)22-43(13)23-32(44)40(10,47)33(15-2)50-38(45)28(36)7;1-2/h24-37,41,44,46-47H,14-23H2,1-13H3;1-2H3/t24-,25?,26-,27+,28-,29?,30?,31?,32-,33-,34+,35+,36+,37-,39-,40?;/m1./s1.

What are the key properties of (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane?

(2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane has a molecular weight of 774.14 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-13-[(2S)-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,6,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one;ethane is sourced from PubChem (CID 142209721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).