[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate

C51H80O18 — CID 163041221

About [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate (PubChem CID 163041221) has the molecular formula C51H80O18 and a molecular weight of 981.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
• PubChem CID: 163041221
• Molecular Formula: C51H80O18
• Molecular Weight: 981.18 g/mol
• Exact Mass: 980.53
• IUPAC Name: [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@@]2(C)C[C@H](C=C(C)C)O[C@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]42)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-,40+,41-,42-,43-,44-,45+,47-,48+,49-,50-,51-/m0/s1
• InChIKey: MHCWKKSYGWYURT-NFHDINCKSA-N
• XLogP: 3.16
• TPSA: 247.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.18
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate (CID 163041221) is [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@@]2(C)C[C@H](C=C(C)C)O[C@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]42)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The InChIKey is MHCWKKSYGWYURT-NFHDINCKSA-N. The full InChI is InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-,40+,41-,42-,43-,44-,45+,47-,48+,49-,50-,51-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 981.18 g/mol, XLogP of 3.16, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 163041221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).