[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate

C39H57NO11 — CID 89308974

About [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate (PubChem CID 89308974) has the molecular formula C39H57NO11 and a molecular weight of 715.88 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate
• PubChem CID: 89308974
• Molecular Formula: C39H57NO11
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.39
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate
• SMILES: C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@@H]4CO[C@]3(C)C4)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C39H57NO11/c1-11-26-13-15-27(16-14-26)19-40(10)29-17-21(3)48-37(33(29)49-25(7)41)51-35-23(5)31(42)24(6)36(45)50-30(12-2)39(9,46)34(44)22(4)32(43)28-18-38(35,8)47-20-28/h1,13-16,21-24,28-31,33-35,37,42,44,46H,12,17-20H2,2-10H3/t21-,22+,23+,24-,28+,29+,30-,31+,33-,34-,35-,37+,38-,39-/m1/s1
• InChIKey: QAWBLVQAQLCPIC-QIYJGTFHSA-N
• XLogP: 3.00
• TPSA: 161.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate (CID 89308974) is [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate is C#Cc1ccc(CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@@H]4CO[C@]3(C)C4)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

The InChIKey is QAWBLVQAQLCPIC-QIYJGTFHSA-N. The full InChI is InChI=1S/C39H57NO11/c1-11-26-13-15-27(16-14-26)19-40(10)29-17-21(3)48-37(33(29)49-25(7)41)51-35-23(5)31(42)24(6)36(45)50-30(12-2)39(9,46)34(44)22(4)32(43)28-18-38(35,8)47-20-28/h1,13-16,21-24,28-31,33-35,37,42,44,46H,12,17-20H2,2-10H3/t21-,22+,23+,24-,28+,29+,30-,31+,33-,34-,35-,37+,38-,39-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate has a molecular weight of 715.88 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5,10-trihydroxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-4-[(4-ethynylphenyl)methyl-methylamino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 89308974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).