3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C37H51NO8 — CID 3837175

About 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 3837175) has the molecular formula C37H51NO8 and a molecular weight of 637.81 g/mol. Its IUPAC name is 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 3837175
• Molecular Formula: C37H51NO8
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.36
• IUPAC Name: 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC1OC(OC2CCC3(/C=N/CCc4ccccc4)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O
• InChI: InChI=1S/C37H51NO8/c1-23-33(41)30(39)19-32(45-23)46-26-8-14-35(22-38-17-12-24-6-4-3-5-7-24)28-9-13-34(2)27(25-18-31(40)44-21-25)11-16-37(34,43)29(28)10-15-36(35,42)20-26/h3-7,18,22-23,26-30,32-33,39,41-43H,8-17,19-21H2,1-2H3/b38-22+
• InChIKey: SQFPENBTEPXXCZ-NNLKUIAGSA-N
• XLogP: 3.89
• TPSA: 138.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 3837175) is 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1OC(OC2CCC3(/C=N/CCc4ccccc4)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O.

What is the InChIKey of 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is SQFPENBTEPXXCZ-NNLKUIAGSA-N. The full InChI is InChI=1S/C37H51NO8/c1-23-33(41)30(39)19-32(45-23)46-26-8-14-35(22-38-17-12-24-6-4-3-5-7-24)28-9-13-34(2)27(25-18-31(40)44-21-25)11-16-37(34,43)29(28)10-15-36(35,42)20-26/h3-7,18,22-23,26-30,32-33,39,41-43H,8-17,19-21H2,1-2H3/b38-22+.

What are the key properties of 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 637.81 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-10-(2-phenylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 3837175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).