(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one

C27H41NO2 — CID 162344805

IUPAC(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C
InChIInChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyXCAKPWXDUSEAEH-ZPRLZWGMSA-N
MW411.63 g/mol
LogP5.50
Rot. Bonds

About (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one

(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one (PubChem CID 162344805) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one.

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one
PubChem CID162344805
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C
InChIInChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKeyXCAKPWXDUSEAEH-ZPRLZWGMSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one with MolForge

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Related Compounds

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 14185656
(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-one
CID 154586117
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176806727
(1S,2R,4R,5'R,6R,7R,8S,9R,12R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 154828115
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one?
The IUPAC name of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one (CID 162344805) is (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one.
What is the SMILES notation for (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one?
The canonical SMILES for (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one?
The InChIKey is XCAKPWXDUSEAEH-ZPRLZWGMSA-N. The full InChI is InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one?
(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one has a molecular weight of 411.63 g/mol, XLogP of 5.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-piperidine]-16-one is sourced from PubChem (CID 162344805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).