(1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C34H57AlF3N3O10 — CID 146777824

About (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 146777824) has the molecular formula C34H57AlF3N3O10 and a molecular weight of 751.82 g/mol. Its IUPAC name is (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 146777824
• Molecular Formula: C34H57AlF3N3O10
• Molecular Weight: 751.82 g/mol
• Exact Mass: 751.38
• IUPAC Name: (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCC[AlH2])C(=O)O[C@]12C(F)(F)F
• InChI: InChI=1S/C34H55F3N3O10.Al.2H/c1-12-14-38-40-27-19(5)24(41)17(3)16-32(8,46-11)28(49-30-26(43)22(39(9)10)15-18(4)47-30)20(6)25(42)21(7)29(44)48-23(13-2)33(27,34(35,36)37)50-31(40)45;;;/h17-23,26-28,30,38,43H,1,12-16H2,2-11H3;;;/t17-,18?,19+,20?,21-,22?,23?,26-,27-,28-,30+,32+,33-;;;/m1.../s1
• InChIKey: RTBMGMWPHQYVQI-SFXAOSMSSA-N
• XLogP: 2.68
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.82
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 146777824) is (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCC[AlH2])C(=O)O[C@]12C(F)(F)F.

What is the InChIKey of (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is RTBMGMWPHQYVQI-SFXAOSMSSA-N. The full InChI is InChI=1S/C34H55F3N3O10.Al.2H/c1-12-14-38-40-27-19(5)24(41)17(3)16-32(8,46-11)28(49-30-26(43)22(39(9)10)15-18(4)47-30)20(6)25(42)21(7)29(44)48-23(13-2)33(27,34(35,36)37)50-31(40)45;;;/h17-23,26-28,30,38,43H,1,12-16H2,2-11H3;;;/t17-,18?,19+,20?,21-,22?,23?,26-,27-,28-,30+,32+,33-;;;/m1.../s1.

What are the key properties of (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 751.82 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8R,9S,11R,13R,14R)-15-(3-alumanylpropylamino)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-1-(trifluoromethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 146777824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).