(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C40H67FN6O9 — CID 10284106

About (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 10284106) has the molecular formula C40H67FN6O9 and a molecular weight of 795.01 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 10284106
• Molecular Formula: C40H67FN6O9
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.50
• IUPAC Name: (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CCN(C)N1C(=O)O[C@]2(C)[C@@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OCCNCc3ccncc3)C[C@@H](C)C(N)[C@H](C)[C@@H]12
• InChI: InChI=1S/C40H67FN6O9/c1-13-46(12)47-32-25(4)30(42)23(2)21-38(7,52-19-18-44-22-28-14-16-43-17-15-28)34(55-35-31(48)29(45(10)11)20-24(3)53-35)26(5)33(49)39(8,41)36(50)54-27(6)40(32,9)56-37(47)51/h14-17,23-27,29-32,34-35,44,48H,13,18-22,42H2,1-12H3/t23-,24-,25+,26+,27-,29+,30?,31-,32-,34-,35+,38+,39?,40-/m1/s1
• InChIKey: HWGJZUHTEZXDEM-IWEUZMLLSA-N
• XLogP: 3.07
• TPSA: 178.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 10284106) is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CCN(C)N1C(=O)O[C@]2(C)[C@@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OCCNCc3ccncc3)C[C@@H](C)C(N)[C@H](C)[C@@H]12.

What is the InChIKey of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is HWGJZUHTEZXDEM-IWEUZMLLSA-N. The full InChI is InChI=1S/C40H67FN6O9/c1-13-46(12)47-32-25(4)30(42)23(2)21-38(7,52-19-18-44-22-28-14-16-43-17-15-28)34(55-35-31(48)29(45(10)11)20-24(3)53-35)26(5)33(49)39(8,41)36(50)54-27(6)40(32,9)56-37(47)51/h14-17,23-27,29-32,34-35,44,48H,13,18-22,42H2,1-12H3/t23-,24-,25+,26+,27-,29+,30?,31-,32-,34-,35+,38+,39?,40-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 795.01 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 10284106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).