[(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate

C82H116O16 — CID 123833756

About [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate

[(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate (PubChem CID 123833756) has the molecular formula C82H116O16 and a molecular weight of 1357.81 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate
• PubChem CID: 123833756
• Molecular Formula: C82H116O16
• Molecular Weight: 1357.81 g/mol
• Exact Mass: 1356.83
• IUPAC Name: [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate
• SMILES: CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@H]3C(COC(=O)c4ccccc4)O[C@@H](OC4CCC5(C)C(CCC6C5CCC5(C)C6CC(=O)C5[C@H](C)C(=O)CC[C@H](C)CO[C@@H]5OC(C)[C@@H](C)[C@H](OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C4)C(C)[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C82H116O16/c1-16-66-47(5)46(4)50(8)78(92-66)97-70-48(6)52(10)79(93-67(70)17-2)98-71-49(7)51(9)77(94-68(71)44-88-74(85)56-27-21-18-22-28-56)91-60-37-39-81(14)59(41-60)34-35-61-62(81)38-40-82(15)63(61)42-65(84)69(82)54(12)64(83)36-33-45(3)43-89-80-73(96-76(87)58-31-25-20-26-32-58)72(53(11)55(13)90-80)95-75(86)57-29-23-19-24-30-57/h18-32,45-55,59-63,66-73,77-80H,16-17,33-44H2,1-15H3/t45-,46-,47-,48+,49+,50?,51?,52?,53+,54+,55?,59?,60?,61?,62?,63?,66?,67?,68?,69?,70-,71+,72-,73?,77+,78-,79-,80+,81?,82?/m0/s1
• InChIKey: FXRTVWNHFJPXHR-RHBGSROBSA-N
• XLogP: 15.75
• TPSA: 186.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.81
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate (CID 123833756) is [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate is CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@H]3C(COC(=O)c4ccccc4)O[C@@H](OC4CCC5(C)C(CCC6C5CCC5(C)C6CC(=O)C5[C@H](C)C(=O)CC[C@H](C)CO[C@@H]5OC(C)[C@@H](C)[C@H](OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C4)C(C)[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.

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

The InChIKey is FXRTVWNHFJPXHR-RHBGSROBSA-N. The full InChI is InChI=1S/C82H116O16/c1-16-66-47(5)46(4)50(8)78(92-66)97-70-48(6)52(10)79(93-67(70)17-2)98-71-49(7)51(9)77(94-68(71)44-88-74(85)56-27-21-18-22-28-56)91-60-37-39-81(14)59(41-60)34-35-61-62(81)38-40-82(15)63(61)42-65(84)69(82)54(12)64(83)36-33-45(3)43-89-80-73(96-76(87)58-31-25-20-26-32-58)72(53(11)55(13)90-80)95-75(86)57-29-23-19-24-30-57/h18-32,45-55,59-63,66-73,77-80H,16-17,33-44H2,1-15H3/t45-,46-,47-,48+,49+,50?,51?,52?,53+,54+,55?,59?,60?,61?,62?,63?,66?,67?,68?,69?,70-,71+,72-,73?,77+,78-,79-,80+,81?,82?/m0/s1.

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

[(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate has a molecular weight of 1357.81 g/mol, XLogP of 15.75, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-5,6-dimethyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 123833756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).