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

C28H42N2O — CID 169312505

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

5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine (PubChem CID 169312505) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine
• PubChem CID: 169312505
• Molecular Formula: C28H42N2O
• Molecular Weight: 422.66 g/mol
• Exact Mass: 422.33
• IUPAC Name: 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4cncnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC312
• InChI: InChI=1S/C28H42N2O/c1-18(5-6-19-15-29-17-30-16-19)22-7-8-23-21-13-25(31-4)28-14-20(28)9-12-27(28,3)24(21)10-11-26(22,23)2/h15-18,20-25H,5-14H2,1-4H3/t18-,20-,21+,22-,23+,24+,25-,26-,27-,28?/m1/s1
• InChIKey: CXKRRGRFDGEBCH-LNVSDIKXSA-N
• XLogP: 6.33
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine (CID 169312505) is 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine.

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

The canonical SMILES for 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCc4cncnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC312.

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

The InChIKey is CXKRRGRFDGEBCH-LNVSDIKXSA-N. The full InChI is InChI=1S/C28H42N2O/c1-18(5-6-19-15-29-17-30-16-19)22-7-8-23-21-13-25(31-4)28-14-20(28)9-12-27(28,3)24(21)10-11-26(22,23)2/h15-18,20-25H,5-14H2,1-4H3/t18-,20-,21+,22-,23+,24+,25-,26-,27-,28?/m1/s1.

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

5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine has a molecular weight of 422.66 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(1S,2R,5R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyrimidine is sourced from PubChem (CID 169312505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).