[(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate

C31H49NO4 — CID 176519975

About [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate

[(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate (PubChem CID 176519975) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
• PubChem CID: 176519975
• Molecular Formula: C31H49NO4
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.37
• IUPAC Name: [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1C3CC[C@@H]4[C@@H](C)[C@@H]5CC[C@@H](C)CN5C[C@H]4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C31H49NO4/c1-17-6-9-29-18(2)22-7-8-23-24(26(22)16-32(29)15-17)13-27-25(23)14-30(36-20(4)34)28-12-21(35-19(3)33)10-11-31(27,28)5/h17-18,21-30H,6-16H2,1-5H3/t17-,18-,21-,22-,23?,24-,25-,26-,27+,28-,29+,30-,31-/m1/s1
• InChIKey: FATOICABJMDCPU-GWWPOAPLSA-N
• XLogP: 5.70
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate?

The IUPAC name of [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate (CID 176519975) is [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate.

What is the SMILES notation for [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate?

The canonical SMILES for [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1C3CC[C@@H]4[C@@H](C)[C@@H]5CC[C@@H](C)CN5C[C@H]4[C@@H]3C[C@@H]12.

What is the InChIKey of [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate?

The InChIKey is FATOICABJMDCPU-GWWPOAPLSA-N. The full InChI is InChI=1S/C31H49NO4/c1-17-6-9-29-18(2)22-7-8-23-24(26(22)16-32(29)15-17)13-27-25(23)14-30(36-20(4)34)28-12-21(35-19(3)33)10-11-31(27,28)5/h17-18,21-30H,6-16H2,1-5H3/t17-,18-,21-,22-,23?,24-,25-,26-,27+,28-,29+,30-,31-/m1/s1.

What are the key properties of [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate?

[(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate has a molecular weight of 499.74 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,9S,10R,11S,15R,17R,18S,20R,23R,24S)-17-acetyloxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl] acetate is sourced from PubChem (CID 176519975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).