[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate

C94H94O22 — CID 89131492

About [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate (PubChem CID 89131492) has the molecular formula C94H94O22 and a molecular weight of 1575.76 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 89131492
• Molecular Formula: C94H94O22
• Molecular Weight: 1575.76 g/mol
• Exact Mass: 1574.62
• IUPAC Name: [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate
• SMILES: C[C@@H](CCC(=O)CC1C(=O)CC2C3CCC4CC(O[C@@H]5OC(COC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)CCC4(C)C3CCC12C)CO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C94H94O22/c1-58(55-107-91-81(115-89(103)65-40-24-10-25-41-65)79(113-87(101)63-36-20-8-21-37-63)77(111-85(99)61-32-16-6-17-33-61)75(109-91)56-105-83(97)59-28-12-4-13-29-59)44-46-68(95)53-73-74(96)54-72-70-47-45-67-52-69(48-50-93(67,2)71(70)49-51-94(72,73)3)108-92-82(116-90(104)66-42-26-11-27-43-66)80(114-88(102)64-38-22-9-23-39-64)78(112-86(100)62-34-18-7-19-35-62)76(110-92)57-106-84(98)60-30-14-5-15-31-60/h4-43,58,67,69-73,75-82,91-92H,44-57H2,1-3H3/t58-,67?,69?,70?,71?,72?,73?,75?,76?,77-,78-,79-,80?,81?,82?,91+,92+,93?,94?/m0/s1
• InChIKey: TUEDLGDEQYSQBK-YVDVKPFFSA-N
• XLogP: 15.12
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.76
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate (CID 89131492) is [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate is C[C@@H](CCC(=O)CC1C(=O)CC2C3CCC4CC(O[C@@H]5OC(COC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)CCC4(C)C3CCC12C)CO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

The InChIKey is TUEDLGDEQYSQBK-YVDVKPFFSA-N. The full InChI is InChI=1S/C94H94O22/c1-58(55-107-91-81(115-89(103)65-40-24-10-25-41-65)79(113-87(101)63-36-20-8-21-37-63)77(111-85(99)61-32-16-6-17-33-61)75(109-91)56-105-83(97)59-28-12-4-13-29-59)44-46-68(95)53-73-74(96)54-72-70-47-45-67-52-69(48-50-93(67,2)71(70)49-51-94(72,73)3)108-92-82(116-90(104)66-42-26-11-27-43-66)80(114-88(102)64-38-22-9-23-39-64)78(112-86(100)62-34-18-7-19-35-62)76(110-92)57-106-84(98)60-30-14-5-15-31-60/h4-43,58,67,69-73,75-82,91-92H,44-57H2,1-3H3/t58-,67?,69?,70?,71?,72?,73?,75?,76?,77-,78-,79-,80?,81?,82?,91+,92+,93?,94?/m0/s1.

What are the key properties of [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate?

[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1575.76 g/mol, XLogP of 15.12, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-6-[10,13-dimethyl-16-oxo-3-[(2R,5S)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohexoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 89131492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).