[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C34H51FN2O11 — CID 134877410

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 134877410) has the molecular formula C34H51FN2O11 and a molecular weight of 682.78 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 134877410
• Molecular Formula: C34H51FN2O11
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.35
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C#CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H51FN2O11/c1-13-14-43-32(8)16-17(2)24(39)19(4)26-34(10,48-31(42)36-26)21(6)45-30(41)33(9,35)27(40)20(5)28(32)47-29-25(46-22(7)38)23(37(11)12)15-18(3)44-29/h1,17-21,23,25-26,28-29H,14-16H2,2-12H3,(H,36,42)/t17-,18-,19+,20+,21-,23+,25-,26-,28-,29+,32-,33+,34-/m1/s1
• InChIKey: BQULSHCJAGITLY-OEYIRZFISA-N
• XLogP: 2.75
• TPSA: 156.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 134877410) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is C#CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](C)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is BQULSHCJAGITLY-OEYIRZFISA-N. The full InChI is InChI=1S/C34H51FN2O11/c1-13-14-43-32(8)16-17(2)24(39)19(4)26-34(10,48-31(42)36-26)21(6)45-30(41)33(9,35)27(40)20(5)28(32)47-29-25(46-22(7)38)23(37(11)12)15-18(3)44-29/h1,17-21,23,25-26,28-29H,14-16H2,2-12H3,(H,36,42)/t17-,18-,19+,20+,21-,23+,25-,26-,28-,29+,32-,33+,34-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 682.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-5-fluoro-1,2,5,7,9,11,13-heptamethyl-4,6,12,16-tetraoxo-9-prop-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 134877410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).