[(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate

C54H82O18 — CID 162951537

About [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate

[(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate (PubChem CID 162951537) has the molecular formula C54H82O18 and a molecular weight of 1019.23 g/mol. Its IUPAC name is [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate
• PubChem CID: 162951537
• Molecular Formula: C54H82O18
• Molecular Weight: 1019.23 g/mol
• Exact Mass: 1018.55
• IUPAC Name: [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-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@]6(O)[C@@H]5CC[C@]5(C)[C@@H](C(C)=O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)c7ccccc7)[C@@]56O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C54H82O18/c1-27(2)23-38(56)69-46-41(28(3)55)52(8)21-19-37-51(7)20-18-34(24-33(51)17-22-53(37,60)54(52,61)48(46)72-49(59)32-15-13-12-14-16-32)68-39-25-35(62-9)44(30(5)65-39)70-40-26-36(63-10)45(31(6)66-40)71-50-43(58)47(64-11)42(57)29(4)67-50/h12-16,27,29-31,33-37,39-48,50,57-58,60-61H,17-26H2,1-11H3/t29-,30-,31-,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-,50+,51+,52-,53+,54-/m1/s1
• InChIKey: AQTZURYIISQSLU-LCQJNXCCSA-N
• XLogP: 4.80
• TPSA: 233.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.23
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
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 [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate?

The IUPAC name of [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate (CID 162951537) is [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate.

What is the SMILES notation for [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate?

The canonical SMILES for [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-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@]6(O)[C@@H]5CC[C@]5(C)[C@@H](C(C)=O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)c7ccccc7)[C@@]56O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate?

The InChIKey is AQTZURYIISQSLU-LCQJNXCCSA-N. The full InChI is InChI=1S/C54H82O18/c1-27(2)23-38(56)69-46-41(28(3)55)52(8)21-19-37-51(7)20-18-34(24-33(51)17-22-53(37,60)54(52,61)48(46)72-49(59)32-15-13-12-14-16-32)68-39-25-35(62-9)44(30(5)65-39)70-40-26-36(63-10)45(31(6)66-40)71-50-43(58)47(64-11)42(57)29(4)67-50/h12-16,27,29-31,33-37,39-48,50,57-58,60-61H,17-26H2,1-11H3/t29-,30-,31-,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-,50+,51+,52-,53+,54-/m1/s1.

What are the key properties of [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate?

[(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate has a molecular weight of 1019.23 g/mol, XLogP of 4.80, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-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-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate is sourced from PubChem (CID 162951537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).