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

C37H55NO8 — CID 124900907

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

3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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 124900907) has the molecular formula C37H55NO8 and a molecular weight of 641.85 g/mol. Its IUPAC name is 3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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: 124900907
• Molecular Formula: C37H55NO8
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.39
• IUPAC Name: 3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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/CCC4=CCCCC4)[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/C37H55NO8/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/h6,18,22-23,26-30,32-33,39,41-43H,3-5,7-17,19-21H2,1-2H3/b38-22+/t23-,26+,27-,28-,29+,30-,32+,33+,34+,35-,36-,37-/m0/s1
• InChIKey: LWMUYIBBERONGO-YMULVZOGSA-N
• XLogP: 4.54
• 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	641.85
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 124900907) is 3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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/CCC4=CCCCC4)[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-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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 LWMUYIBBERONGO-YMULVZOGSA-N. The full InChI is InChI=1S/C37H55NO8/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/h6,18,22-23,26-30,32-33,39,41-43H,3-5,7-17,19-21H2,1-2H3/b38-22+/t23-,26+,27-,28-,29+,30-,32+,33+,34+,35-,36-,37-/m0/s1.

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

3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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 641.85 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,8R,9S,10R,13R,14S,17S)-10-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-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 124900907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).