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

C40H75N3O9 — CID 71094989

IUPAC(1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCC(C)(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C40H75N3O9/c1-14-30-39(11,47)33(45)28(6)43(13)23-24(2)22-38(10)34(50-36-31(44)29(21-25(3)48-36)42(12)20-17-37(7,8)9)26(4)32(27(5)35(46)49-30)51-40(52-38)15-18-41-19-16-40/h24-34,36,41,44-45,47H,14-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,36+,38+,39-/m1/s1
InChIKeyXMAUBDXVUAXULI-PTEMXOTPSA-N
MW742.05 g/mol
LogP3.92
Rot. Bonds6

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

(1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (PubChem CID 71094989) has the molecular formula C40H75N3O9 and a molecular weight of 742.05 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
PubChem CID71094989
Molecular FormulaC40H75N3O9
Molecular Weight742.05 g/mol
Exact Mass741.55
IUPAC Name(1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCC(C)(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C40H75N3O9/c1-14-30-39(11,47)33(45)28(6)43(13)23-24(2)22-38(10)34(50-36-31(44)29(21-25(3)48-36)42(12)20-17-37(7,8)9)26(4)32(27(5)35(46)49-30)51-40(52-38)15-18-41-19-16-40/h24-34,36,41,44-45,47H,14-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,36+,38+,39-/m1/s1
InChIKeyXMAUBDXVUAXULI-PTEMXOTPSA-N
XLogP3.92
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.05
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (CID 71094989) is (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[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(CCNCC3)O[C@@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCC(C)(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The InChIKey is XMAUBDXVUAXULI-PTEMXOTPSA-N. The full InChI is InChI=1S/C40H75N3O9/c1-14-30-39(11,47)33(45)28(6)43(13)23-24(2)22-38(10)34(50-36-31(44)29(21-25(3)48-36)42(12)20-17-37(7,8)9)26(4)32(27(5)35(46)49-30)51-40(52-38)15-18-41-19-16-40/h24-34,36,41,44-45,47H,14-23H2,1-13H3/t24-,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,36+,38+,39-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
(1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one has a molecular weight of 742.05 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,8R,11R,13S,17S,18R)-18-[(2S,3R,4S,6R)-4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is sourced from PubChem (CID 71094989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).