[(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C51H78O17 — CID 162878641

About [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 162878641) has the molecular formula C51H78O17 and a molecular weight of 963.17 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 162878641
• Molecular Formula: C51H78O17
• Molecular Weight: 963.17 g/mol
• Exact Mass: 962.52
• IUPAC Name: [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C(OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H]([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C51H78O17/c1-25(52)33-19-21-51(57)34-17-16-31-22-32(18-20-49(31,6)39(34)44(64-29(5)53)46(50(33,51)7)68-47(56)30-14-12-11-13-15-30)65-37-23-35(58-8)42(27(3)61-37)66-38-24-36(59-9)43(28(4)62-38)67-48-41(55)45(60-10)40(54)26(2)63-48/h11-15,25-28,31-46,48,52,54-55,57H,16-24H2,1-10H3/t25-,26+,27+,28+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44?,45+,46+,48-,49-,50-,51-/m0/s1
• InChIKey: UIGIIEBDJCMCCJ-ZFLIIPKFSA-N
• XLogP: 4.46
• TPSA: 216.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.17
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 162878641) is [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

What is the SMILES notation for [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The canonical SMILES for [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C(OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H]([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The InChIKey is UIGIIEBDJCMCCJ-ZFLIIPKFSA-N. The full InChI is InChI=1S/C51H78O17/c1-25(52)33-19-21-51(57)34-17-16-31-22-32(18-20-49(31,6)39(34)44(64-29(5)53)46(50(33,51)7)68-47(56)30-14-12-11-13-15-30)65-37-23-35(58-8)42(27(3)61-37)66-38-24-36(59-9)43(28(4)62-38)67-48-41(55)45(60-10)40(54)26(2)63-48/h11-15,25-28,31-46,48,52,54-55,57H,16-24H2,1-10H3/t25-,26+,27+,28+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44?,45+,46+,48-,49-,50-,51-/m0/s1.

What are the key properties of [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

[(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 963.17 g/mol, XLogP of 4.46, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 162878641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).