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

C47H72N6O14 — CID 71653364

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

2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 71653364) has the molecular formula C47H72N6O14 and a molecular weight of 945.12 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 71653364
• Molecular Formula: C47H72N6O14
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.51
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-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@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2cn(-c3cccnc3)nn2)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C47H72N6O14/c1-11-37-32(24-62-47-45(61-10)44(60-9)41(58)30(6)65-47)19-26(2)14-15-35(50-63-25-33-23-53(51-49-33)34-13-12-17-48-22-34)27(3)20-31(16-18-54)43(28(4)36(55)21-38(56)66-37)67-46-42(59)39(52(7)8)40(57)29(5)64-46/h12-15,17-19,22-23,27-32,36-37,39-47,55,57-59H,11,16,20-21,24-25H2,1-10H3/b15-14+,26-19+,50-35-/t27-,28+,29-,30-,31+,32-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46+,47-/m1/s1
• InChIKey: XXSNKEQSKUMARG-QTGVVRJASA-N
• XLogP: 2.54
• TPSA: 248.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 71653364) is 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-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@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2cn(-c3cccnc3)nn2)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

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

The InChIKey is XXSNKEQSKUMARG-QTGVVRJASA-N. The full InChI is InChI=1S/C47H72N6O14/c1-11-37-32(24-62-47-45(61-10)44(60-9)41(58)30(6)65-47)19-26(2)14-15-35(50-63-25-33-23-53(51-49-33)34-13-12-17-48-22-34)27(3)20-31(16-18-54)43(28(4)36(55)21-38(56)66-37)67-46-42(59)39(52(7)8)40(57)29(5)64-46/h12-15,17-19,22-23,27-32,36-37,39-47,55,57-59H,11,16,20-21,24-25H2,1-10H3/b15-14+,26-19+,50-35-/t27-,28+,29-,30-,31+,32-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46+,47-/m1/s1.

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

2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 945.12 g/mol, XLogP of 2.54, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S,6S,7R,9R,10E,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2-oxo-10-[(1-pyridin-3-yltriazol-4-yl)methoxyimino]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 71653364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).