(1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol

C27H43NO2 — CID 162818568

About (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol

(1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol (PubChem CID 162818568) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol.

Molecular Properties

• Compound Name: (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol
• PubChem CID: 162818568
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol
• SMILES: CC1CCC2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CCC=C(O)[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C27H43NO2/c1-16-10-13-27(28-15-16)17(2)24-22(30-27)14-21-19-9-8-18-6-5-7-23(29)26(18,4)20(19)11-12-25(21,24)3/h7,16-22,24,28-29H,5-6,8-15H2,1-4H3/t16?,17-,18+,19+,20+,21-,22-,24-,25+,26-,27?/m0/s1
• InChIKey: ABWGJSLIJIBLBD-BTMBEQAQSA-N
• XLogP: 6.06
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol?

The IUPAC name of (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol (CID 162818568) is (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol.

What is the SMILES notation for (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol?

The canonical SMILES for (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol is CC1CCC2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CCC=C(O)[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol?

The InChIKey is ABWGJSLIJIBLBD-BTMBEQAQSA-N. The full InChI is InChI=1S/C27H43NO2/c1-16-10-13-27(28-15-16)17(2)24-22(30-27)14-21-19-9-8-18-6-5-7-23(29)26(18,4)20(19)11-12-25(21,24)3/h7,16-22,24,28-29H,5-6,8-15H2,1-4H3/t16?,17-,18+,19+,20+,21-,22-,24-,25+,26-,27?/m0/s1.

What are the key properties of (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol?

(1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol has a molecular weight of 413.65 g/mol, XLogP of 6.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,7S,8R,9R,12R,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-piperidine]-14-ol is sourced from PubChem (CID 162818568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).