[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate

C35H57NO13S — CID 118859398

About [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 118859398) has the molecular formula C35H57NO13S and a molecular weight of 731.90 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 118859398
• Molecular Formula: C35H57NO13S
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.36
• IUPAC Name: [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-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](C)C[C@@]2(C)O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H57NO13S/c1-13-15-16-36(11)25-17-20(4)45-33(29(25)46-24(8)37)48-30-22(6)28(39)23(7)32(40)47-26(14-2)35(10,42)31(49-50(12,43)44)21(5)27(38)19(3)18-34(30,9)41/h1,19-23,25-26,29-31,33,41-42H,14-18H2,2-12H3/t19-,20-,21+,22+,23-,25+,26-,29-,30-,31-,33+,34-,35-/m1/s1
• InChIKey: PXBFZHHOBCZYPN-ATPGKOAYSA-N
• XLogP: 2.02
• TPSA: 192.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate (CID 118859398) is [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-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](C)C[C@@]2(C)O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is PXBFZHHOBCZYPN-ATPGKOAYSA-N. The full InChI is InChI=1S/C35H57NO13S/c1-13-15-16-36(11)25-17-20(4)45-33(29(25)46-24(8)37)48-30-22(6)28(39)23(7)32(40)47-26(14-2)35(10,42)31(49-50(12,43)44)21(5)27(38)19(3)18-34(30,9)41/h1,19-23,25-26,29-31,33,41-42H,14-18H2,2-12H3/t19-,20-,21+,22+,23-,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-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 731.90 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 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-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 118859398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).