(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

C29H54N2O6 — CID 118135393

IUPAC(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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(C)(C)[C@H]2C
InChIInChI=1S/C29H54N2O6/c1-11-22-28(9,34)24(32)21(5)31(10)17-18(2)16-27(8)26(6,7)20(4)23(19(3)25(33)35-22)36-29(37-27)12-14-30-15-13-29/h18-24,30,32,34H,11-17H2,1-10H3/t18-,19-,20+,21-,22-,23-,24-,27+,28-/m1/s1
InChIKeyDISBNRNERMULAC-KDTWERABSA-N
MW526.76 g/mol
LogP3.33
Rot. Bonds1

About (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one

(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (PubChem CID 118135393) has the molecular formula C29H54N2O6 and a molecular weight of 526.76 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
PubChem CID118135393
Molecular FormulaC29H54N2O6
Molecular Weight526.76 g/mol
Exact Mass526.40
IUPAC Name(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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(C)(C)[C@H]2C
InChIInChI=1S/C29H54N2O6/c1-11-22-28(9,34)24(32)21(5)31(10)17-18(2)16-27(8)26(6,7)20(4)23(19(3)25(33)35-22)36-29(37-27)12-14-30-15-13-29/h18-24,30,32,34H,11-17H2,1-10H3/t18-,19-,20+,21-,22-,23-,24-,27+,28-/m1/s1
InChIKeyDISBNRNERMULAC-KDTWERABSA-N
XLogP3.33
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one (CID 118135393) is (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[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(C)(C)[C@H]2C.
What is the InChIKey of (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
The InChIKey is DISBNRNERMULAC-KDTWERABSA-N. The full InChI is InChI=1S/C29H54N2O6/c1-11-22-28(9,34)24(32)21(5)31(10)17-18(2)16-27(8)26(6,7)20(4)23(19(3)25(33)35-22)36-29(37-27)12-14-30-15-13-29/h18-24,30,32,34H,11-17H2,1-10H3/t18-,19-,20+,21-,22-,23-,24-,27+,28-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one?
(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one has a molecular weight of 526.76 g/mol, XLogP of 3.33, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one is sourced from PubChem (CID 118135393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).