[(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate

C42H66O14 — CID 171119601

About [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate

[(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate (PubChem CID 171119601) has the molecular formula C42H66O14 and a molecular weight of 794.98 g/mol. Its IUPAC name is [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate
• PubChem CID: 171119601
• Molecular Formula: C42H66O14
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.45
• IUPAC Name: [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC([C@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C
• InChI: InChI=1S/C42H66O14/c1-19-13-23(34(49)38(5,6)50)54-24-14-39(7)26-10-9-25-37(3,4)27(11-12-41(25)18-42(26,41)15-28(53-20(2)43)40(39,8)29(19)24)55-36-32(48)33(22(45)17-52-36)56-35-31(47)30(46)21(44)16-51-35/h13,19,21-22,24-36,44-50H,9-12,14-18H2,1-8H3/t19-,21-,22-,24+,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,39+,40-,41-,42+/m1/s1
• InChIKey: SJLKMTYAZIBWMQ-HPGVDHEOSA-N
• XLogP: 1.92
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate?

The IUPAC name of [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate (CID 171119601) is [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate.

What is the SMILES notation for [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate?

The canonical SMILES for [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC([C@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C.

What is the InChIKey of [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate?

The InChIKey is SJLKMTYAZIBWMQ-HPGVDHEOSA-N. The full InChI is InChI=1S/C42H66O14/c1-19-13-23(34(49)38(5,6)50)54-24-14-39(7)26-10-9-25-37(3,4)27(11-12-41(25)18-42(26,41)15-28(53-20(2)43)40(39,8)29(19)24)55-36-32(48)33(22(45)17-52-36)56-35-31(47)30(46)21(44)16-51-35/h13,19,21-22,24-36,44-50H,9-12,14-18H2,1-8H3/t19-,21-,22-,24+,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,39+,40-,41-,42+/m1/s1.

What are the key properties of [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate?

[(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate has a molecular weight of 794.98 g/mol, XLogP of 1.92, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate is sourced from PubChem (CID 171119601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).