[(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate

C52H70N2O12 — CID 10219189

About [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate

[(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate (PubChem CID 10219189) has the molecular formula C52H70N2O12 and a molecular weight of 915.13 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate
• PubChem CID: 10219189
• Molecular Formula: C52H70N2O12
• Molecular Weight: 915.13 g/mol
• Exact Mass: 914.49
• IUPAC Name: [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate
• 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)OC(C)(C)Cc3ccnc4ccccc34)[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]1COCc1ccccc1
• InChI: InChI=1S/C52H70N2O12/c1-10-44-39(31-61-30-36-16-12-11-13-17-36)26-32(2)20-21-42(56)33(3)27-37(23-25-55)48(34(4)43(57)28-45(58)63-44)64-50-47(59)46(54(8)9)49(35(5)62-50)65-51(60)66-52(6,7)29-38-22-24-53-41-19-15-14-18-40(38)41/h11-22,24-26,33-35,37,39,43-44,46-50,57,59H,10,23,27-31H2,1-9H3/b21-20+,32-26+/t33-,34+,35-,37+,39-,43-,44-,46-,47-,48-,49-,50+/m1/s1
• InChIKey: RIYPUGRERUXDCZ-ZAHKJREOSA-N
• XLogP: 7.36
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.13
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
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 [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate (CID 10219189) is [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate 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)OC(C)(C)Cc3ccnc4ccccc34)[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]1COCc1ccccc1.

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

The InChIKey is RIYPUGRERUXDCZ-ZAHKJREOSA-N. The full InChI is InChI=1S/C52H70N2O12/c1-10-44-39(31-61-30-36-16-12-11-13-17-36)26-32(2)20-21-42(56)33(3)27-37(23-25-55)48(34(4)43(57)28-45(58)63-44)64-50-47(59)46(54(8)9)49(35(5)62-50)65-51(60)66-52(6,7)29-38-22-24-53-41-19-15-14-18-40(38)41/h11-22,24-26,33-35,37,39,43-44,46-50,57,59H,10,23,27-31H2,1-9H3/b21-20+,32-26+/t33-,34+,35-,37+,39-,43-,44-,46-,47-,48-,49-,50+/m1/s1.

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

[(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate has a molecular weight of 915.13 g/mol, XLogP of 7.36, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl] (2-methyl-1-quinolin-4-ylpropan-2-yl) carbonate is sourced from PubChem (CID 10219189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).