3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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

C37H51NO9 — CID 124901374

About 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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 124901374) has the molecular formula C37H51NO9 and a molecular weight of 653.81 g/mol. Its IUPAC name is 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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: 124901374
• Molecular Formula: C37H51NO9
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.36
• IUPAC Name: 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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/CCc4ccc(O)cc4)[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/C37H51NO9/c1-22-33(42)30(40)18-32(46-22)47-26-7-13-35(21-38-16-11-23-3-5-25(39)6-4-23)28-8-12-34(2)27(24-17-31(41)45-20-24)10-15-37(34,44)29(28)9-14-36(35,43)19-26/h3-6,17,21-22,26-30,32-33,39-40,42-44H,7-16,18-20H2,1-2H3/b38-21+/t22-,26+,27+,28-,29+,30-,32+,33-,34-,35+,36-,37+/m1/s1
• InChIKey: QAIUZRCRFCOFHM-BVBHPWIFSA-N
• XLogP: 3.60
• TPSA: 158.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
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,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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 124901374) is 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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/CCc4ccc(O)cc4)[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,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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 QAIUZRCRFCOFHM-BVBHPWIFSA-N. The full InChI is InChI=1S/C37H51NO9/c1-22-33(42)30(40)18-32(46-22)47-26-7-13-35(21-38-16-11-23-3-5-25(39)6-4-23)28-8-12-34(2)27(24-17-31(41)45-20-24)10-15-37(34,44)29(28)9-14-36(35,43)19-26/h3-6,17,21-22,26-30,32-33,39-40,42-44H,7-16,18-20H2,1-2H3/b38-21+/t22-,26+,27+,28-,29+,30-,32+,33-,34-,35+,36-,37+/m1/s1.

What are the key properties of 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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 653.81 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,8S,9R,10R,13R,14S,17S)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[2-(4-hydroxyphenyl)ethyliminomethyl]-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 124901374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).