(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

C40H77N3O9 — CID 142209722

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

(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 (PubChem CID 142209722) has the molecular formula C40H77N3O9 and a molecular weight of 744.07 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.

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
• PubChem CID: 142209722
• Molecular Formula: C40H77N3O9
• Molecular Weight: 744.07 g/mol
• Exact Mass: 743.57
• 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
• SMILES: 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/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/h24-37,41,44,46-47H,14-23H2,1-13H3/t24-,25?,26-,27+,28-,29?,30?,31?,32-,33-,34+,35+,36+,37-,39-,40?/m1/s1
• InChIKey: SZOVHAGYSWLOEU-YSPZSQPASA-N
• XLogP: 4.03
• TPSA: 142.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.07
LogP ≤ 5	4.03
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?

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 (CID 142209722) 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.

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?

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 is 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?

The InChIKey is SZOVHAGYSWLOEU-YSPZSQPASA-N. The full InChI is InChI=1S/C40H77N3O9/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/h24-37,41,44,46-47H,14-23H2,1-13H3/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?

(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 has a molecular weight of 744.07 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 142209722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).