2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C39H55FN2O9 — CID 10417399

IUPAC2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCC#Cc3cccnc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CF
InChIInChI=1S/C39H55FN2O9/c1-8-33-30(22-40)19-24(2)13-14-31(44)25(3)20-29(15-17-43)37(26(4)32(45)21-34(46)50-33)51-39-36(47)35(42(6)7)38(27(5)49-39)48-18-10-12-28-11-9-16-41-23-28/h9,11,13-14,16-17,19,23,25-27,29-30,32-33,35-39,45,47H,8,15,18,20-22H2,1-7H3/b14-13+,24-19+/t25-,26+,27-,29+,30-,32-,33-,35-,36-,37-,38-,39+/m1/s1
InChIKeyLENIRJOIWASASF-UGVMWQCASA-N
MW714.87 g/mol
LogP3.85
Rot. Bonds9

About 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 10417399) has the molecular formula C39H55FN2O9 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID10417399
Molecular FormulaC39H55FN2O9
Molecular Weight714.87 g/mol
Exact Mass714.39
IUPAC Name2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCC#Cc3cccnc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CF
InChIInChI=1S/C39H55FN2O9/c1-8-33-30(22-40)19-24(2)13-14-31(44)25(3)20-29(15-17-43)37(26(4)32(45)21-34(46)50-33)51-39-36(47)35(42(6)7)38(27(5)49-39)48-18-10-12-28-11-9-16-41-23-28/h9,11,13-14,16-17,19,23,25-27,29-30,32-33,35-39,45,47H,8,15,18,20-22H2,1-7H3/b14-13+,24-19+/t25-,26+,27-,29+,30-,32-,33-,35-,36-,37-,38-,39+/m1/s1
InChIKeyLENIRJOIWASASF-UGVMWQCASA-N
XLogP3.85
TPSA144.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 10417399) is 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCC#Cc3cccnc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CF.
What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is LENIRJOIWASASF-UGVMWQCASA-N. The full InChI is InChI=1S/C39H55FN2O9/c1-8-33-30(22-40)19-24(2)13-14-31(44)25(3)20-29(15-17-43)37(26(4)32(45)21-34(46)50-33)51-39-36(47)35(42(6)7)38(27(5)49-39)48-18-10-12-28-11-9-16-41-23-28/h9,11,13-14,16-17,19,23,25-27,29-30,32-33,35-39,45,47H,8,15,18,20-22H2,1-7H3/b14-13+,24-19+/t25-,26+,27-,29+,30-,32-,33-,35-,36-,37-,38-,39+/m1/s1.
What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 714.87 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-(3-pyridin-3-ylprop-2-ynoxy)oxan-2-yl]oxy-16-ethyl-15-(fluoromethyl)-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 10417399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).