[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate

C54H84O24 — CID 102177188

About [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate

[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate (PubChem CID 102177188) has the molecular formula C54H84O24 and a molecular weight of 1117.24 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
• PubChem CID: 102177188
• Molecular Formula: C54H84O24
• Molecular Weight: 1117.24 g/mol
• Exact Mass: 1116.54
• IUPAC Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(O)[C@@H]4C[C@@H](O)[C@@]4(C)[C@]5(O)CC[C@@]4(O)[C@H](C)OC(=O)c4ccccc4)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C54H84O24/c1-24-43(77-49-42(63)45(69-7)44(25(2)72-49)78-48-41(62)39(60)37(58)32(76-48)23-70-47-40(61)38(59)36(57)31(22-55)75-47)30(68-6)20-35(71-24)74-29-14-15-50(4)28(19-29)13-16-53(66)33(50)21-34(56)51(5)52(65,17-18-54(51,53)67)26(3)73-46(64)27-11-9-8-10-12-27/h8-12,24-26,28-45,47-49,55-63,65-67H,13-23H2,1-7H3/t24-,25-,26+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53+,54-/m1/s1
• InChIKey: UZKLSMYPXWUBGQ-KQWQERPUSA-N
• XLogP: -1.74
• TPSA: 361.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.24
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate?

The IUPAC name of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate (CID 102177188) is [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate.

What is the SMILES notation for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate?

The canonical SMILES for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate is CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(O)[C@@H]4C[C@@H](O)[C@@]4(C)[C@]5(O)CC[C@@]4(O)[C@H](C)OC(=O)c4ccccc4)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate?

The InChIKey is UZKLSMYPXWUBGQ-KQWQERPUSA-N. The full InChI is InChI=1S/C54H84O24/c1-24-43(77-49-42(63)45(69-7)44(25(2)72-49)78-48-41(62)39(60)37(58)32(76-48)23-70-47-40(61)38(59)36(57)31(22-55)75-47)30(68-6)20-35(71-24)74-29-14-15-50(4)28(19-29)13-16-53(66)33(50)21-34(56)51(5)52(65,17-18-54(51,53)67)26(3)73-46(64)27-11-9-8-10-12-27/h8-12,24-26,28-45,47-49,55-63,65-67H,13-23H2,1-7H3/t24-,25-,26+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53+,54-/m1/s1.

What are the key properties of [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate?

[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate has a molecular weight of 1117.24 g/mol, XLogP of -1.74, 15 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate is sourced from PubChem (CID 102177188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).