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

C29H38N2O5 — CID 15838509

About 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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 15838509) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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: 15838509
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C29H38N2O5/c1-26-11-8-23-24(29(26,35)14-10-22(26)19-15-25(33)36-17-19)9-13-28(34)16-21(32)7-12-27(23,28)18-30-31-20-5-3-2-4-6-20/h2-6,15,18,21-24,31-32,34-35H,7-14,16-17H2,1H3/b30-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: XQYWJIDANYBAFF-SIQPSBIZSA-N
• XLogP: 3.80
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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 15838509) is 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.

What is the InChIKey of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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 XQYWJIDANYBAFF-SIQPSBIZSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-26-11-8-23-24(29(26,35)14-10-22(26)19-15-25(33)36-17-19)9-13-28(34)16-21(32)7-12-27(23,28)18-30-31-20-5-3-2-4-6-20/h2-6,15,18,21-24,31-32,34-35H,7-14,16-17H2,1H3/b30-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1.

What are the key properties of 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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 494.63 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)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 15838509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).