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

C32H46O10 — CID 73157248

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

[2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate (PubChem CID 73157248) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
• PubChem CID: 73157248
• Molecular Formula: C32H46O10
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.31
• IUPAC Name: [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES: COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1OC(C)=O
• InChI: InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3
• InChIKey: UIOPCIPXZFHRFW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate (CID 73157248) is [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate.

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

The canonical SMILES for [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate is COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1OC(C)=O.

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

The InChIKey is UIOPCIPXZFHRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3.

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

[2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate has a molecular weight of 590.71 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 73157248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).