(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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

C40H66N4O10 — CID 73354287

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'-(pyridine-3-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)c4cccnc4)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/C40H66N4O10/c1-11-30-39(8,49)33(46)27(6)42-21-23(2)20-38(7)34(52-37-31(45)29(43(9)10)19-24(3)50-37)25(4)32(26(5)36(48)51-30)53-40(54-38)14-17-44(18-15-40)35(47)28-13-12-16-41-22-28/h12-13,16,22-27,29-34,37,42,45-46,49H,11,14-15,17-21H2,1-10H3/t23-,24-,25+,26-,27-,29+,30-,31-,32+,33-,34-,37+,38-,39-/m1/s1
InChIKeySGYXTQUDDBTUGB-WDPNLORNSA-N
MW762.99 g/mol
LogP2.72
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'-(pyridine-3-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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (PubChem CID 73354287) has the molecular formula C40H66N4O10 and a molecular weight of 762.99 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'-(pyridine-3-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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
PubChem CID73354287
Molecular FormulaC40H66N4O10
Molecular Weight762.99 g/mol
Exact Mass762.48
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'-(pyridine-3-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)c4cccnc4)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/C40H66N4O10/c1-11-30-39(8,49)33(46)27(6)42-21-23(2)20-38(7)34(52-37-31(45)29(43(9)10)19-24(3)50-37)25(4)32(26(5)36(48)51-30)53-40(54-38)14-17-44(18-15-40)35(47)28-13-12-16-41-22-28/h12-13,16,22-27,29-34,37,42,45-46,49H,11,14-15,17-21H2,1-10H3/t23-,24-,25+,26-,27-,29+,30-,31-,32+,33-,34-,37+,38-,39-/m1/s1
InChIKeySGYXTQUDDBTUGB-WDPNLORNSA-N
XLogP2.72
TPSA172.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 52.72
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'-(pyridine-3-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'-(pyridine-3-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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (CID 73354287) 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'-(pyridine-3-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'-(pyridine-3-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'-(pyridine-3-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)c4cccnc4)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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The InChIKey is SGYXTQUDDBTUGB-WDPNLORNSA-N. The full InChI is InChI=1S/C40H66N4O10/c1-11-30-39(8,49)33(46)27(6)42-21-23(2)20-38(7)34(52-37-31(45)29(43(9)10)19-24(3)50-37)25(4)32(26(5)36(48)51-30)53-40(54-38)14-17-44(18-15-40)35(47)28-13-12-16-41-22-28/h12-13,16,22-27,29-34,37,42,45-46,49H,11,14-15,17-21H2,1-10H3/t23-,24-,25+,26-,27-,29+,30-,31-,32+,33-,34-,37+,38-,39-/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'-(pyridine-3-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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one has a molecular weight of 762.99 g/mol, XLogP of 2.72, 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'-(pyridine-3-carbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is sourced from PubChem (CID 73354287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).