(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

C44H85N3O11 — CID 85471337

About (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 85471337) has the molecular formula C44H85N3O11 and a molecular weight of 832.17 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• PubChem CID: 85471337
• Molecular Formula: C44H85N3O11
• Molecular Weight: 832.17 g/mol
• Exact Mass: 831.62
• IUPAC Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• SMILES: CCCCCNC[C@@]1(O)[C@H](C)O[C@H](O[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@]1(C)OC
• InChI: InChI=1S/C44H85N3O11/c1-16-18-19-20-45-25-44(52)31(8)55-34(23-42(44,11)53-15)57-36-29(6)38(58-40-35(48)32(47(13)14)21-28(5)54-40)41(9,10)22-27(4)46-24-26(3)37(49)43(12,51)33(17-2)56-39(50)30(36)7/h26-38,40,45-46,48-49,51-52H,16-25H2,1-15H3/t26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38+,40-,42-,43+,44+/m0/s1
• InChIKey: APBRRSVUOAXEDW-VURCUQBASA-N
• XLogP: 3.98
• TPSA: 180.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.17
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 85471337) is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is CCCCCNC[C@@]1(O)[C@H](C)O[C@H](O[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@]1(C)OC.

What is the InChIKey of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The InChIKey is APBRRSVUOAXEDW-VURCUQBASA-N. The full InChI is InChI=1S/C44H85N3O11/c1-16-18-19-20-45-25-44(52)31(8)55-34(23-42(44,11)53-15)57-36-29(6)38(58-40-35(48)32(47(13)14)21-28(5)54-40)41(9,10)22-27(4)46-24-26(3)37(49)43(12,51)33(17-2)56-39(50)30(36)7/h26-38,40,45-46,48-49,51-52H,16-25H2,1-15H3/t26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38+,40-,42-,43+,44+/m0/s1.

What are the key properties of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 832.17 g/mol, XLogP of 3.98, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pentylamino)methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 85471337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).