[(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate

C51H79N3O14 — CID 10170192

About [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate

[(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate (PubChem CID 10170192) has the molecular formula C51H79N3O14 and a molecular weight of 958.20 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate
• PubChem CID: 10170192
• Molecular Formula: C51H79N3O14
• Molecular Weight: 958.20 g/mol
• Exact Mass: 957.56
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate
• SMILES: CCO[C@@]1(C)C[C@@H](C)NC(=O)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)/C=C/c3cnc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C51H79N3O14/c1-15-38-51(11,60)43(57)32(7)46(58)53-28(3)25-50(10,62-16-2)44(68-48-41(56)37(54(12)13)23-29(4)63-48)30(5)42(31(6)47(59)65-38)67-40-26-49(9,61-14)45(33(8)64-40)66-39(55)22-21-34-24-35-19-17-18-20-36(35)52-27-34/h17-22,24,27-33,37-38,40-45,48,56-57,60H,15-16,23,25-26H2,1-14H3,(H,53,58)/b22-21+/t28-,29-,30+,31-,32+,33+,37+,38+,40+,41-,42-,43-,44-,45+,48+,49-,50+,51-/m1/s1
• InChIKey: HFEOGIALXGDLCB-BPOYWRPESA-N
• XLogP: 4.94
• TPSA: 213.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.20
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate (CID 10170192) is [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate is CCO[C@@]1(C)C[C@@H](C)NC(=O)[C@@H](C)[C@@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)/C=C/c3cnc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate?

The InChIKey is HFEOGIALXGDLCB-BPOYWRPESA-N. The full InChI is InChI=1S/C51H79N3O14/c1-15-38-51(11,60)43(57)32(7)46(58)53-28(3)25-50(10,62-16-2)44(68-48-41(56)37(54(12)13)23-29(4)63-48)30(5)42(31(6)47(59)65-38)67-40-26-49(9,61-14)45(33(8)64-40)66-39(55)22-21-34-24-35-19-17-18-20-36(35)52-27-34/h17-22,24,27-33,37-38,40-45,48,56-57,60H,15-16,23,25-26H2,1-14H3,(H,53,58)/b22-21+/t28-,29-,30+,31-,32+,33+,37+,38+,40+,41-,42-,43-,44-,45+,48+,49-,50+,51-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate?

[(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate has a molecular weight of 958.20 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2S,3S,4R,5S,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxy-2-ethyl-3,4-dihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] (E)-3-quinolin-3-ylprop-2-enoate is sourced from PubChem (CID 10170192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).