[(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C33H48O10 — CID 165113659

About [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 165113659) has the molecular formula C33H48O10 and a molecular weight of 604.74 g/mol. Its IUPAC name is [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 165113659
• Molecular Formula: C33H48O10
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.32
• IUPAC Name: [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES: COC1C(=O)C(C)O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)C1OC
• InChI: InChI=1S/C33H48O10/c1-17-27(36)28(38-5)29(39-6)30(41-17)43-21-9-11-31(3)20(14-21)7-8-23-22(31)10-12-32(4)26(19-13-25(35)40-16-19)24(42-18(2)34)15-33(23,32)37/h13,17,20-24,26,28-30,37H,7-12,14-16H2,1-6H3/t17?,20-,21+,22?,23-,24+,26+,28?,29?,30+,31+,32-,33+/m1/s1
• InChIKey: UNBQVZHFGYVJHQ-WMZPWGHRSA-N
• XLogP: 3.51
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The IUPAC name of [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 165113659) is [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

What is the SMILES notation for [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The canonical SMILES for [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is COC1C(=O)C(C)O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)C1OC.

What is the InChIKey of [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

The InChIKey is UNBQVZHFGYVJHQ-WMZPWGHRSA-N. The full InChI is InChI=1S/C33H48O10/c1-17-27(36)28(38-5)29(39-6)30(41-17)43-21-9-11-31(3)20(14-21)7-8-23-22(31)10-12-32(4)26(19-13-25(35)40-16-19)24(42-18(2)34)15-33(23,32)37/h13,17,20-24,26,28-30,37H,7-12,14-16H2,1-6H3/t17?,20-,21+,22?,23-,24+,26+,28?,29?,30+,31+,32-,33+/m1/s1.

What are the key properties of [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?

[(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 604.74 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,10S,13R,14S,16S,17R)-3-[(2R)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 165113659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).