(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C39H60FN3O11 — CID 11513335

About (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11513335) has the molecular formula C39H60FN3O11 and a molecular weight of 765.92 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 11513335
• Molecular Formula: C39H60FN3O11
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.42
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cccnc3)C(=O)O[C@@]21C
• InChI: InChI=1S/C39H60FN3O11/c1-11-28-39(9)31(43(36(48)54-39)17-14-18-50-26-15-13-16-41-21-26)24(5)29(44)22(3)20-37(7,49)33(25(6)32(46)38(8,40)35(47)52-28)53-34-30(45)27(42(10)12-2)19-23(4)51-34/h13,15-16,21-25,27-28,30-31,33-34,45,49H,11-12,14,17-20H2,1-10H3/t22-,23-,24+,25+,27+,28-,30-,31?,33-,34?,37-,38+,39-/m1/s1
• InChIKey: RVKKGLKUWDHJEU-XVFCEAPLSA-N
• XLogP: 3.88
• TPSA: 174.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11513335) is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)C2N(CCCOc3cccnc3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is RVKKGLKUWDHJEU-XVFCEAPLSA-N. The full InChI is InChI=1S/C39H60FN3O11/c1-11-28-39(9)31(43(36(48)54-39)17-14-18-50-26-15-13-16-41-21-26)24(5)29(44)22(3)20-37(7,49)33(25(6)32(46)38(8,40)35(47)52-28)53-34-30(45)27(42(10)12-2)19-23(4)51-34/h13,15-16,21-25,27-28,30-31,33-34,45,49H,11-12,14,17-20H2,1-10H3/t22-,23-,24+,25+,27+,28-,30-,31?,33-,34?,37-,38+,39-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 765.92 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11513335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).