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

C38H55N5O9 — CID 121289887

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

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 121289887) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 121289887
• Molecular Formula: C38H55N5O9
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.40
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-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](O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1Cn1cc(-c2cccnc2)nn1
• InChI: InChI=1S/C38H55N5O9/c1-8-32-28(20-43-21-29(40-41-43)27-10-9-14-39-19-27)16-22(2)11-12-30(45)23(3)17-26(13-15-44)37(24(4)31(46)18-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38/h9-12,14-16,19,21,23-26,28,31-32,34-38,46,48-49H,8,13,17-18,20H2,1-7H3/b12-11+,22-16+/t23-,24+,25-,26+,28-,31-,32-,34?,35-,36?,37-,38+/m1/s1
• InChIKey: HVPKSZABCMTNAW-BIFFWDGGSA-N
• XLogP: 2.76
• TPSA: 186.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
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,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 121289887) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-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,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-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](O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1Cn1cc(-c2cccnc2)nn1.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is HVPKSZABCMTNAW-BIFFWDGGSA-N. The full InChI is InChI=1S/C38H55N5O9/c1-8-32-28(20-43-21-29(40-41-43)27-10-9-14-39-19-27)16-22(2)11-12-30(45)23(3)17-26(13-15-44)37(24(4)31(46)18-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38/h9-12,14-16,19,21,23-26,28,31-32,34-38,46,48-49H,8,13,17-18,20H2,1-7H3/b12-11+,22-16+/t23-,24+,25-,26+,28-,31-,32-,34?,35-,36?,37-,38+/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 725.88 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-pyridin-3-yltriazol-1-yl)methyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 121289887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).