(2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione

C36H69FN4O9 — CID 71158556

About (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione

(2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione (PubChem CID 71158556) has the molecular formula C36H69FN4O9 and a molecular weight of 720.96 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
• PubChem CID: 71158556
• Molecular Formula: C36H69FN4O9
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.50
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OCCNCCCN)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H69FN4O9/c1-12-27-36(9,46)30(44)25(6)41(11)21-22(3)20-34(7,47-18-17-39-16-14-15-38)31(24(5)29(43)35(8,37)33(45)49-27)50-32-28(42)26(40(10)13-2)19-23(4)48-32/h22-28,30-32,39,42,44,46H,12-21,38H2,1-11H3/t22-,23-,24+,25-,26+,27-,28-,30-,31-,32+,34-,35+,36-/m1/s1
• InChIKey: SXOBZSKUMSFCTG-VEJHIFDNSA-N
• XLogP: 1.63
• TPSA: 176.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
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 (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione (CID 71158556) is (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OCCNCCCN)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

The InChIKey is SXOBZSKUMSFCTG-VEJHIFDNSA-N. The full InChI is InChI=1S/C36H69FN4O9/c1-12-27-36(9,46)30(44)25(6)41(11)21-22(3)20-34(7,47-18-17-39-16-14-15-38)31(24(5)29(43)35(8,37)33(45)49-27)50-32-28(42)26(40(10)13-2)19-23(4)48-32/h22-28,30-32,39,42,44,46H,12-21,38H2,1-11H3/t22-,23-,24+,25-,26+,27-,28-,30-,31-,32+,34-,35+,36-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione?

(2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione has a molecular weight of 720.96 g/mol, XLogP of 1.63, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12R,14S)-10-[2-(3-aminopropylamino)ethoxy]-2-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-fluoro-3,4-dihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione is sourced from PubChem (CID 71158556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).