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

C41H70N2O13 — CID 177403876

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

2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 177403876) has the molecular formula C41H70N2O13 and a molecular weight of 799.01 g/mol. Its IUPAC name is 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 177403876
• Molecular Formula: C41H70N2O13
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.49
• IUPAC Name: 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: C[C@@H]1C/C=C/C=C\C(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)CC(CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)CO3)[C@H](N(C)C)[C@H]2O)C[C@H](O)CC(=O)O1
• InChI: InChI=1S/C41H70N2O13/c1-24-19-28(17-18-44)32(55-40-38(48)37(43(8)9)39(27(4)53-40)56-36-22-41(5,49)33(46)23-50-36)20-29(45)21-34(47)51-25(2)13-11-10-12-14-31(24)54-35-16-15-30(42(6)7)26(3)52-35/h10-12,14,18,24-33,35-40,45-46,48-49H,13,15-17,19-23H2,1-9H3/b11-10+,14-12-/t24-,25-,26-,27-,28?,29+,30+,31?,32-,33-,35+,36-,37-,38-,39-,40+,41+/m1/s1
• InChIKey: ZTGXJFUEODXVCH-VJKQBTBGSA-N
• XLogP: 2.31
• TPSA: 186.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 177403876) is 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

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

The canonical SMILES for 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is C[C@@H]1C/C=C/C=C\C(O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)CC(CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)CO3)[C@H](N(C)C)[C@H]2O)C[C@H](O)CC(=O)O1.

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

The InChIKey is ZTGXJFUEODXVCH-VJKQBTBGSA-N. The full InChI is InChI=1S/C41H70N2O13/c1-24-19-28(17-18-44)32(55-40-38(48)37(43(8)9)39(27(4)53-40)56-36-22-41(5,49)33(46)23-50-36)20-29(45)21-34(47)51-25(2)13-11-10-12-14-31(24)54-35-16-15-30(42(6)7)26(3)52-35/h10-12,14,18,24-33,35-40,45-46,48-49H,13,15-17,19-23H2,1-9H3/b11-10+,14-12-/t24-,25-,26-,27-,28?,29+,30+,31?,32-,33-,35+,36-,37-,38-,39-,40+,41+/m1/s1.

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

2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 799.01 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6R,9R,11Z,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2R,4S,5R)-4,5-dihydroxy-4-methyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 177403876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).