[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate

C35H55NO13S — CID 89436886

About [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 89436886) has the molecular formula C35H55NO13S and a molecular weight of 729.89 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 89436886
• Molecular Formula: C35H55NO13S
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.34
• IUPAC Name: [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)[C@@H]3CO[C@]2(C)C3)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H55NO13S/c1-12-14-15-36(10)25-16-19(3)45-33(29(25)46-23(7)37)48-30-20(4)27(38)22(6)32(40)47-26(13-2)35(9,41)31(49-50(11,42)43)21(5)28(39)24-17-34(30,8)44-18-24/h1,19-22,24-26,29-31,33,41H,13-18H2,2-11H3/t19-,20+,21+,22-,24+,25+,26-,29-,30-,31-,33+,34-,35-/m1/s1
• InChIKey: HROJQOWTUIANEA-WCAOFDOLSA-N
• XLogP: 2.03
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate (CID 89436886) is [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate is C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)[C@@H]3CO[C@]2(C)C3)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is HROJQOWTUIANEA-WCAOFDOLSA-N. The full InChI is InChI=1S/C35H55NO13S/c1-12-14-15-36(10)25-16-19(3)45-33(29(25)46-23(7)37)48-30-20(4)27(38)22(6)32(40)47-26(13-2)35(9,41)31(49-50(11,42)43)21(5)28(39)24-17-34(30,8)44-18-24/h1,19-22,24-26,29-31,33,41H,13-18H2,2-11H3/t19-,20+,21+,22-,24+,25+,26-,29-,30-,31-,33+,34-,35-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 729.89 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(1S,3R,4R,5R,6R,9R,11R,12R,13R)-6-ethyl-5-hydroxy-3,5,9,11,13-pentamethyl-4-methylsulfonyloxy-2,8,10-trioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 89436886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).