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

C27H46N2O — CID 162896229

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

(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine (PubChem CID 162896229) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine.

Molecular Properties

• Compound Name: (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
• PubChem CID: 162896229
• Molecular Formula: C27H46N2O
• Molecular Weight: 414.68 g/mol
• Exact Mass: 414.36
• IUPAC Name: (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
• SMILES: C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@H]4CC[C@H]5C[C@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C27H46N2O/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,29H,5-15,28H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: HOEJSFZVOUECLS-QAWGLYISSA-N
• XLogP: 5.33
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine?

The IUPAC name of (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine (CID 162896229) is (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine.

What is the SMILES notation for (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine?

The canonical SMILES for (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine is C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@H]4CC[C@H]5C[C@H](N)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'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine?

The InChIKey is HOEJSFZVOUECLS-QAWGLYISSA-N. The full InChI is InChI=1S/C27H46N2O/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,29H,5-15,28H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine?

(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine has a molecular weight of 414.68 g/mol, XLogP of 5.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine is sourced from PubChem (CID 162896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).