2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C37H63NO13 — CID 162926834

About 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 162926834) has the molecular formula C37H63NO13 and a molecular weight of 729.90 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 162926834
• Molecular Formula: C37H63NO13
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.43
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CCO[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O
• InChI: InChI=1S/C37H63NO13/c1-10-46-35-24(5)48-29(20-37(35,6)44)50-32-23(4)49-36(31(43)30(32)38(7)8)51-33-25(16-17-39)18-21(2)26(40)15-13-11-12-14-22(3)47-28(42)19-27(41)34(33)45-9/h11-13,15,17,21-27,29-36,40-41,43-44H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23-,24-,25+,26+,27-,29+,30-,31-,32-,33+,34+,35-,36+,37-/m1/s1
• InChIKey: RBMVHSWQGWKAGU-OKUBPOIBSA-N
• XLogP: 1.89
• TPSA: 182.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 162926834) is 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CCO[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is RBMVHSWQGWKAGU-OKUBPOIBSA-N. The full InChI is InChI=1S/C37H63NO13/c1-10-46-35-24(5)48-29(20-37(35,6)44)50-32-23(4)49-36(31(43)30(32)38(7)8)51-33-25(16-17-39)18-21(2)26(40)15-13-11-12-14-22(3)47-28(42)19-27(41)34(33)45-9/h11-13,15,17,21-27,29-36,40-41,43-44H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23-,24-,25+,26+,27-,29+,30-,31-,32-,33+,34+,35-,36+,37-/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 729.90 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5R,6R)-5-ethoxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 162926834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).