2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C51H74N2O14 — CID 10213251

About 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 10213251) has the molecular formula C51H74N2O14 and a molecular weight of 939.15 g/mol. Its IUPAC name is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 10213251
• Molecular Formula: C51H74N2O14
• Molecular Weight: 939.15 g/mol
• Exact Mass: 938.51
• IUPAC Name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-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](OC/C=C/c3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/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/C51H74N2O14/c1-11-41-37(28-63-51-49(61-10)48(60-9)44(58)32(5)64-51)23-29(2)18-19-39(55)30(3)24-36(20-21-54)46(31(4)40(56)26-42(57)66-41)67-50-45(59)43(53(7)8)47(33(6)65-50)62-22-14-15-34-25-35-16-12-13-17-38(35)52-27-34/h12-19,21,23,25,27,30-33,36-37,40-41,43-51,56,58-59H,11,20,22,24,26,28H2,1-10H3/b15-14+,19-18+,29-23+/t30-,31+,32-,33-,36+,37-,40-,41-,43-,44-,45-,46-,47-,48-,49-,50+,51-/m1/s1
• InChIKey: OUDDUWYCIKLPMT-ILKTUPTFSA-N
• XLogP: 4.85
• TPSA: 201.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.15
LogP ≤ 5	4.85
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)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 10213251) is 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-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)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-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](OC/C=C/c3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/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,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is OUDDUWYCIKLPMT-ILKTUPTFSA-N. The full InChI is InChI=1S/C51H74N2O14/c1-11-41-37(28-63-51-49(61-10)48(60-9)44(58)32(5)64-51)23-29(2)18-19-39(55)30(3)24-36(20-21-54)46(31(4)40(56)26-42(57)66-41)67-50-45(59)43(53(7)8)47(33(6)65-50)62-22-14-15-34-25-35-16-12-13-17-38(35)52-27-34/h12-19,21,23,25,27,30-33,36-37,40-41,43-51,56,58-59H,11,20,22,24,26,28H2,1-10H3/b15-14+,19-18+,29-23+/t30-,31+,32-,33-,36+,37-,40-,41-,43-,44-,45-,46-,47-,48-,49-,50+,51-/m1/s1.

What are the key properties of 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 939.15 g/mol, XLogP of 4.85, 15 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)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-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-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 10213251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).