2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C40H58N2O10 — CID 10290350

About 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 10290350) has the molecular formula C40H58N2O10 and a molecular weight of 726.91 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 10290350
• Molecular Formula: C40H58N2O10
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.41
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: 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]1COC
• InChI: InChI=1S/C40H58N2O10/c1-9-34-31(24-48-8)20-25(2)14-15-32(44)26(3)21-30(16-18-43)38(27(4)33(45)22-35(46)51-34)52-40-37(47)36(42(6)7)39(28(5)50-40)49-19-11-13-29-12-10-17-41-23-29/h10,12,14-15,17-18,20,23,26-28,30-31,33-34,36-40,45,47H,9,16,19,21-22,24H2,1-8H3/b15-14+,25-20+/t26-,27+,28-,30+,31-,33-,34-,36-,37-,38-,39-,40+/m1/s1
• InChIKey: HORKQEJBIYQLOP-KYURKKTASA-N
• XLogP: 3.53
• TPSA: 153.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-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,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 10290350) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-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,15R,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-4-hydroxy-15-(methoxymethyl)-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,15R,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-4-hydroxy-15-(methoxymethyl)-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]1COC.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is HORKQEJBIYQLOP-KYURKKTASA-N. The full InChI is InChI=1S/C40H58N2O10/c1-9-34-31(24-48-8)20-25(2)14-15-32(44)26(3)21-30(16-18-43)38(27(4)33(45)22-35(46)51-34)52-40-37(47)36(42(6)7)39(28(5)50-40)49-19-11-13-29-12-10-17-41-23-29/h10,12,14-15,17-18,20,23,26-28,30-31,33-34,36-40,45,47H,9,16,19,21-22,24H2,1-8H3/b15-14+,25-20+/t26-,27+,28-,30+,31-,33-,34-,36-,37-,38-,39-,40+/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 726.91 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,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-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 10290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).