[(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate

C39H54O17 — CID 11072801

About [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate

[(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate (PubChem CID 11072801) has the molecular formula C39H54O17 and a molecular weight of 794.84 g/mol. Its IUPAC name is [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate
• PubChem CID: 11072801
• Molecular Formula: C39H54O17
• Molecular Weight: 794.84 g/mol
• Exact Mass: 794.34
• IUPAC Name: [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C[C@H]2OC(C)=O)[C@@]1(O)CC[C@@H]2C(=O)CC[C@@]21C[C@H]3OC(C)=O
• InChI: InChI=1S/C39H54O17/c1-18-32(53-22(5)43)33(54-23(6)44)34(55-24(7)45)35(50-18)56-25-14-30(52-21(4)42)38(17-49-19(2)40)31-27(8-12-37(38,47)15-25)39(48)13-9-26-28(46)10-11-36(26,39)16-29(31)51-20(3)41/h18,25-27,29-35,47-48H,8-17H2,1-7H3/t18-,25-,26+,27+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38+,39-/m0/s1
• InChIKey: QHTHRFJKWUVTNG-LXSWUUTASA-N
• XLogP: 1.77
• TPSA: 233.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.84
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate?

The IUPAC name of [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate (CID 11072801) is [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate.

What is the SMILES notation for [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate?

The canonical SMILES for [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate is CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@]1(O)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C[C@H]2OC(C)=O)[C@@]1(O)CC[C@@H]2C(=O)CC[C@@]21C[C@H]3OC(C)=O.

What is the InChIKey of [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate?

The InChIKey is QHTHRFJKWUVTNG-LXSWUUTASA-N. The full InChI is InChI=1S/C39H54O17/c1-18-32(53-22(5)43)33(54-23(6)44)34(55-24(7)45)35(50-18)56-25-14-30(52-21(4)42)38(17-49-19(2)40)31-27(8-12-37(38,47)15-25)39(48)13-9-26-28(46)10-11-36(26,39)16-29(31)51-20(3)41/h18,25-27,29-35,47-48H,8-17H2,1-7H3/t18-,25-,26+,27+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38+,39-/m0/s1.

What are the key properties of [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate?

[(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate has a molecular weight of 794.84 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate is sourced from PubChem (CID 11072801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).