[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

C31H48O7 — CID 11145878

About [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (PubChem CID 11145878) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
• PubChem CID: 11145878
• Molecular Formula: C31H48O7
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.34
• IUPAC Name: [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@](O)([C@@H]2C[C@@H](C)CO2)[C@H]4C)C1
• InChI: InChI=1S/C31H48O7/c1-16-11-27(35-15-16)31(34)17(2)28-25(38-31)13-24-22-8-7-20-12-21(36-18(3)32)9-10-29(20,5)23(22)14-26(30(24,28)6)37-19(4)33/h16-17,20-28,34H,7-15H2,1-6H3/t16-,17+,20+,21+,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1
• InChIKey: GDIFODRFJYXBMC-DVWBACBXSA-N
• XLogP: 4.88
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?

The IUPAC name of [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (CID 11145878) is [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.

What is the SMILES notation for [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?

The canonical SMILES for [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@](O)([C@@H]2C[C@@H](C)CO2)[C@H]4C)C1.

What is the InChIKey of [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?

The InChIKey is GDIFODRFJYXBMC-DVWBACBXSA-N. The full InChI is InChI=1S/C31H48O7/c1-16-11-27(35-15-16)31(34)17(2)28-25(38-31)13-24-22-8-7-20-12-21(36-18(3)32)9-10-29(20,5)23(22)14-26(30(24,28)6)37-19(4)33/h16-17,20-28,34H,7-15H2,1-6H3/t16-,17+,20+,21+,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1.

What are the key properties of [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?

[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate has a molecular weight of 532.72 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is sourced from PubChem (CID 11145878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).