[(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

C51H82O18 — CID 46177604

About [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

[(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate (PubChem CID 46177604) has the molecular formula C51H82O18 and a molecular weight of 983.20 g/mol. Its IUPAC name is [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
• PubChem CID: 46177604
• Molecular Formula: C51H82O18
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.55
• IUPAC Name: [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
• SMILES: CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@]67O[C@@H](C)[C@@H]8C[C@H](OC(C)=O)C(=O)[C@]8(C)[C@@H](C[C@@H]65)O7)C4)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C51H82O18/c1-24-32-18-37(63-29(6)52)48(54)50(32,8)39-23-38-49(7)15-14-31(17-30(49)13-16-51(38,68-24)69-39)64-40-20-34(56-10)45(26(3)60-40)66-42-22-36(58-12)47(28(5)62-42)67-43-21-35(57-11)46(27(4)61-43)65-41-19-33(55-9)44(53)25(2)59-41/h24-28,30-47,53H,13-23H2,1-12H3/t24-,25+,26+,27+,28+,30-,31-,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,49-,50-,51-/m0/s1
• InChIKey: MUYAAJGBUFPHRX-FEAZWSHPSA-N
• XLogP: 5.14
• TPSA: 192.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.20
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate?

The IUPAC name of [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate (CID 46177604) is [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate.

What is the SMILES notation for [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate?

The canonical SMILES for [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate is CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@]67O[C@@H](C)[C@@H]8C[C@H](OC(C)=O)C(=O)[C@]8(C)[C@@H](C[C@@H]65)O7)C4)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1.

What is the InChIKey of [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate?

The InChIKey is MUYAAJGBUFPHRX-FEAZWSHPSA-N. The full InChI is InChI=1S/C51H82O18/c1-24-32-18-37(63-29(6)52)48(54)50(32,8)39-23-38-49(7)15-14-31(17-30(49)13-16-51(38,68-24)69-39)64-40-20-34(56-10)45(26(3)60-40)66-42-22-36(58-12)47(28(5)62-42)67-43-21-35(57-11)46(27(4)61-43)65-41-19-33(55-9)44(53)25(2)59-41/h24-28,30-47,53H,13-23H2,1-12H3/t24-,25+,26+,27+,28+,30-,31-,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,49-,50-,51-/m0/s1.

What are the key properties of [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate?

[(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate has a molecular weight of 983.20 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate is sourced from PubChem (CID 46177604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).