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

C36H56N2O8 — CID 124898218

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

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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 124898218) has the molecular formula C36H56N2O8 and a molecular weight of 644.85 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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: 124898218
• Molecular Formula: C36H56N2O8
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.40
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O
• InChI: InChI=1S/C36H56N2O8/c1-23-32(41)29(39)19-31(45-23)46-25-6-11-34(22-37-14-17-38-15-4-3-5-16-38)27-7-10-33(2)26(24-18-30(40)44-21-24)9-13-36(33,43)28(27)8-12-35(34,42)20-25/h18,22-23,25-29,31-32,39,41-43H,3-17,19-21H2,1-2H3/b37-22+/t23-,25-,26+,27-,28+,29+,31+,32-,33+,34-,35-,36-/m0/s1
• InChIKey: BPEFBUCRELMZJR-ZVMMUCEPSA-N
• XLogP: 3.14
• TPSA: 141.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 124898218) is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CCN4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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 BPEFBUCRELMZJR-ZVMMUCEPSA-N. The full InChI is InChI=1S/C36H56N2O8/c1-23-32(41)29(39)19-31(45-23)46-25-6-11-34(22-37-14-17-38-15-4-3-5-16-38)27-7-10-33(2)26(24-18-30(40)44-21-24)9-13-36(33,43)28(27)8-12-35(34,42)20-25/h18,22-23,25-29,31-32,39,41-43H,3-17,19-21H2,1-2H3/b37-22+/t23-,25-,26+,27-,28+,29+,31+,32-,33+,34-,35-,36-/m0/s1.

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

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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 644.85 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(2-piperidin-1-ylethyliminomethyl)-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 124898218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).