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

C50H83N3O14 — CID 22770712

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

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate (PubChem CID 22770712) has the molecular formula C50H83N3O14 and a molecular weight of 950.22 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate
• PubChem CID: 22770712
• Molecular Formula: C50H83N3O14
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.59
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCC3CNc4ccccc4C3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H83N3O14/c1-15-37-50(10,59)42(56)31(6)45(57)52-27(2)24-48(8,60-13)43(67-47-40(55)36(53(11)12)22-28(3)62-47)29(4)41(30(5)46(58)64-37)66-39-25-49(9,61-14)44(32(7)63-39)65-38(54)21-20-33-23-34-18-16-17-19-35(34)51-26-33/h16-19,27-33,36-37,39-44,47,51,55-56,59H,15,20-26H2,1-14H3,(H,52,57)/t27-,28-,29+,30-,31-,32+,33?,36+,37-,39+,40-,41-,42-,43-,44+,47+,48+,49-,50-/m1/s1
• InChIKey: RFIWUVZZGSMHEX-DWZJCXICSA-N
• XLogP: 4.35
• TPSA: 213.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate (CID 22770712) is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate.

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

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate is CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCC3CNc4ccccc4C3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is RFIWUVZZGSMHEX-DWZJCXICSA-N. The full InChI is InChI=1S/C50H83N3O14/c1-15-37-50(10,59)42(56)31(6)45(57)52-27(2)24-48(8,60-13)43(67-47-40(55)36(53(11)12)22-28(3)62-47)29(4)41(30(5)46(58)64-37)66-39-25-49(9,61-14)44(32(7)63-39)65-38(54)21-20-33-23-34-18-16-17-19-35(34)51-26-33/h16-19,27-33,36-37,39-44,47,51,55-56,59H,15,20-26H2,1-14H3,(H,52,57)/t27-,28-,29+,30-,31-,32+,33?,36+,37-,39+,40-,41-,42-,43-,44+,47+,48+,49-,50-/m1/s1.

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

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate has a molecular weight of 950.22 g/mol, XLogP of 4.35, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoate is sourced from PubChem (CID 22770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).