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

C47H54O10 — CID 10417776

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

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate (PubChem CID 10417776) has the molecular formula C47H54O10 and a molecular weight of 778.94 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
• PubChem CID: 10417776
• Molecular Formula: C47H54O10
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.37
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
• SMILES: C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C=O)CC[C@]43O)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C47H54O10/c1-29-38(55-41(49)30-13-7-4-8-14-30)39(56-42(50)31-15-9-5-10-16-31)40(57-43(51)32-17-11-6-12-18-32)44(53-29)54-35-22-24-45(2)33(27-35)19-20-37-36(45)23-25-46(3)34(28-48)21-26-47(37,46)52/h4-18,28-29,33-40,44,52H,19-27H2,1-3H3/t29-,33+,34+,35-,36-,37+,38-,39+,40+,44+,45-,46+,47-/m0/s1
• InChIKey: GDWPIEIUUNEGJG-BCHZJTSXSA-N
• XLogP: 7.77
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate (CID 10417776) is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate is C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C=O)CC[C@]43O)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is GDWPIEIUUNEGJG-BCHZJTSXSA-N. The full InChI is InChI=1S/C47H54O10/c1-29-38(55-41(49)30-13-7-4-8-14-30)39(56-42(50)31-15-9-5-10-16-31)40(57-43(51)32-17-11-6-12-18-32)44(53-29)54-35-22-24-45(2)33(27-35)19-20-37-36(45)23-25-46(3)34(28-48)21-26-47(37,46)52/h4-18,28-29,33-40,44,52H,19-27H2,1-3H3/t29-,33+,34+,35-,36-,37+,38-,39+,40+,44+,45-,46+,47-/m0/s1.

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

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate has a molecular weight of 778.94 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 10417776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).