[(2R,3S,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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 163070400

About [(2R,3S,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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 163070400) has the molecular formula C51H80O18 and a molecular weight of 981.18 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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: 163070400
• Molecular Formula: C51H80O18
• Molecular Weight: 981.18 g/mol
• Exact Mass: 980.53
• IUPAC Name: [(2R,3S,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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]8O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]8O)[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)40(64-26(5)52)35(55)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)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/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: SPFBVQWRJFUDBB-JLWPKQNUSA-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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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 163070400) is [(2R,3S,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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]8O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]8O)[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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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 SPFBVQWRJFUDBB-JLWPKQNUSA-N. The full InChI is InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)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)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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,4R,5S,6S)-3-acetyloxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,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 163070400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).