[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate

C52H80N2O17 — CID 11309168

About [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate (PubChem CID 11309168) has the molecular formula C52H80N2O17 and a molecular weight of 1005.21 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate
• PubChem CID: 11309168
• Molecular Formula: C52H80N2O17
• Molecular Weight: 1005.21 g/mol
• Exact Mass: 1004.55
• IUPAC Name: [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate
• 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(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC2OCCO2)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/C52H80N2O17/c1-12-40-37(28-65-50-49(62-11)48(61-10)44(59)32(5)66-50)24-29(2)18-19-38(56)30(3)25-36(26-42-63-22-23-64-42)45(31(4)39(57)27-41(58)69-40)70-51-47(68-34(7)55)43(54(8)9)46(33(6)67-51)71-52(60)53-21-20-35-16-14-13-15-17-35/h13-19,24,30-33,36-37,39-40,42-51,57,59H,12,20-23,25-28H2,1-11H3,(H,53,60)/b19-18+,29-24+/t30-,31+,32-,33-,36-,37-,39-,40-,43+,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1
• InChIKey: FOJXBZCCCBQNGV-BKHNSUPISA-N
• XLogP: 4.28
• TPSA: 225.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.21
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate (CID 11309168) is [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate 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(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC2OCCO2)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 [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate?

The InChIKey is FOJXBZCCCBQNGV-BKHNSUPISA-N. The full InChI is InChI=1S/C52H80N2O17/c1-12-40-37(28-65-50-49(62-11)48(61-10)44(59)32(5)66-50)24-29(2)18-19-38(56)30(3)25-36(26-42-63-22-23-64-42)45(31(4)39(57)27-41(58)69-40)70-51-47(68-34(7)55)43(54(8)9)46(33(6)67-51)71-52(60)53-21-20-35-16-14-13-15-17-35/h13-19,24,30-33,36-37,39-40,42-51,57,59H,12,20-23,25-28H2,1-11H3,(H,53,60)/b19-18+,29-24+/t30-,31+,32-,33-,36-,37-,39-,40-,43+,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate?

[(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate has a molecular weight of 1005.21 g/mol, XLogP of 4.28, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(1,3-dioxolan-2-ylmethyl)-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-6-yl]oxy]-6-methyl-5-(2-phenylethylcarbamoyloxy)oxan-3-yl] acetate is sourced from PubChem (CID 11309168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).