2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C40H57N7O9 — CID 121289888

About 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 121289888) has the molecular formula C40H57N7O9 and a molecular weight of 779.94 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 121289888
• Molecular Formula: C40H57N7O9
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.42
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-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(Cn2nnc3ccccc32)nn1
• InChI: InChI=1S/C40H57N7O9/c1-8-34-28(20-46-21-29(41-43-46)22-47-31-12-10-9-11-30(31)42-44-47)17-23(2)13-14-32(49)24(3)18-27(15-16-48)39(25(4)33(50)19-35(51)55-34)56-40-38(53)36(45(6)7)37(52)26(5)54-40/h9-14,16-17,21,24-28,33-34,36-40,50,52-53H,8,15,18-20,22H2,1-7H3/b14-13+,23-17+/t24-,25+,26-,27+,28-,33-,34-,36?,37-,38?,39-,40+/m1/s1
• InChIKey: BAQJLCGZJMNIPQ-ZIAUAIEWSA-N
• XLogP: 2.49
• TPSA: 204.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 121289888) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-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(Cn2nnc3ccccc32)nn1.

What is the InChIKey of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is BAQJLCGZJMNIPQ-ZIAUAIEWSA-N. The full InChI is InChI=1S/C40H57N7O9/c1-8-34-28(20-46-21-29(41-43-46)22-47-31-12-10-9-11-30(31)42-44-47)17-23(2)13-14-32(49)24(3)18-27(15-16-48)39(25(4)33(50)19-35(51)55-34)56-40-38(53)36(45(6)7)37(52)26(5)54-40/h9-14,16-17,21,24-28,33-34,36-40,50,52-53H,8,15,18-20,22H2,1-7H3/b14-13+,23-17+/t24-,25+,26-,27+,28-,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)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 779.94 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[4-(benzotriazol-1-ylmethyl)triazol-1-yl]methyl]-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-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 121289888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).