3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H44O10 — CID 14859017

About 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 14859017) has the molecular formula C29H44O10 and a molecular weight of 552.66 g/mol. Its IUPAC name is 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 14859017
• Molecular Formula: C29H44O10
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC12CCC3C(CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC43CO)C1(O)CCC2C1=CC(=O)OC1
• InChI: InChI=1S/C29H44O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h10,16-21,23-26,30-31,33-36H,2-9,11-14H2,1H3
• InChIKey: HMPCXZPEEFWOAA-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
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 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 14859017) is 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC12CCC3C(CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC43CO)C1(O)CCC2C1=CC(=O)OC1.

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

The InChIKey is HMPCXZPEEFWOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h10,16-21,23-26,30-31,33-36H,2-9,11-14H2,1H3.

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

3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 552.66 g/mol, XLogP of 0.40, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 14859017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).