(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

C44H68N4O10 — CID 73355859

IUPAC(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C44H68N4O10/c1-11-34-43(8,53)37(50)29(6)45-24-25(2)23-42(7)38(56-41-35(49)33(47(9)10)22-26(3)54-41)27(4)36(28(5)40(52)55-34)57-44(58-42)18-20-48(21-19-44)39(51)32-17-16-30-14-12-13-15-31(30)46-32/h12-17,25-29,33-38,41,45,49-50,53H,11,18-24H2,1-10H3/t25-,26-,27+,28-,29-,33+,34-,35-,36+,37-,38-,41+,42-,43-/m1/s1
InChIKeyDAPJVZWSMQHUIR-OSPYXSAVSA-N
MW813.05 g/mol
LogP3.88
Rot. Bonds5

About (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (PubChem CID 73355859) has the molecular formula C44H68N4O10 and a molecular weight of 813.05 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
PubChem CID73355859
Molecular FormulaC44H68N4O10
Molecular Weight813.05 g/mol
Exact Mass812.49
IUPAC Name(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C44H68N4O10/c1-11-34-43(8,53)37(50)29(6)45-24-25(2)23-42(7)38(56-41-35(49)33(47(9)10)22-26(3)54-41)27(4)36(28(5)40(52)55-34)57-44(58-42)18-20-48(21-19-44)39(51)32-17-16-30-14-12-13-15-31(30)46-32/h12-17,25-29,33-38,41,45,49-50,53H,11,18-24H2,1-10H3/t25-,26-,27+,28-,29-,33+,34-,35-,36+,37-,38-,41+,42-,43-/m1/s1
InChIKeyDAPJVZWSMQHUIR-OSPYXSAVSA-N
XLogP3.88
TPSA172.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The IUPAC name of (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (CID 73355859) is (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one.
What is the SMILES notation for (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The canonical SMILES for (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The InChIKey is DAPJVZWSMQHUIR-OSPYXSAVSA-N. The full InChI is InChI=1S/C44H68N4O10/c1-11-34-43(8,53)37(50)29(6)45-24-25(2)23-42(7)38(56-41-35(49)33(47(9)10)22-26(3)54-41)27(4)36(28(5)40(52)55-34)57-44(58-42)18-20-48(21-19-44)39(51)32-17-16-30-14-12-13-15-31(30)46-32/h12-17,25-29,33-38,41,45,49-50,53H,11,18-24H2,1-10H3/t25-,26-,27+,28-,29-,33+,34-,35-,36+,37-,38-,41+,42-,43-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one has a molecular weight of 813.05 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinoline-2-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is sourced from PubChem (CID 73355859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).