2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine

C29H43NO — CID 169312491

About 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine

2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine (PubChem CID 169312491) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine
• PubChem CID: 169312491
• Molecular Formula: C29H43NO
• Molecular Weight: 421.67 g/mol
• Exact Mass: 421.33
• IUPAC Name: 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4ccccn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132
• InChI: InChI=1S/C29H43NO/c1-19(8-9-21-7-5-6-16-30-21)23-10-11-24-22-17-26(31-4)29-18-20(29)12-15-28(29,3)25(22)13-14-27(23,24)2/h5-7,16,19-20,22-26H,8-15,17-18H2,1-4H3/t19-,20-,22+,23-,24+,25+,26?,27-,28-,29?/m1/s1
• InChIKey: QSUIUXORTOTSKK-WNMQKZKYSA-N
• XLogP: 6.93
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine?

The IUPAC name of 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine (CID 169312491) is 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine.

What is the SMILES notation for 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine?

The canonical SMILES for 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4ccccn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132.

What is the InChIKey of 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine?

The InChIKey is QSUIUXORTOTSKK-WNMQKZKYSA-N. The full InChI is InChI=1S/C29H43NO/c1-19(8-9-21-7-5-6-16-30-21)23-10-11-24-22-17-26(31-4)29-18-20(29)12-15-28(29,3)25(22)13-14-27(23,24)2/h5-7,16,19-20,22-26H,8-15,17-18H2,1-4H3/t19-,20-,22+,23-,24+,25+,26?,27-,28-,29?/m1/s1.

What are the key properties of 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine?

2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine has a molecular weight of 421.67 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine is sourced from PubChem (CID 169312491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).