3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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

C30H40N2O5 — CID 135638991

About 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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 135638991) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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: 135638991
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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@]12CCC3C(CCC4(O)CC(O)CC[C@]34/C=N/NCc3ccccc3)C1(O)CCC2C1=CC(=O)OC1
• InChI: InChI=1S/C30H40N2O5/c1-27-11-8-24-25(30(27,36)14-10-23(27)21-15-26(34)37-18-21)9-13-29(35)16-22(33)7-12-28(24,29)19-32-31-17-20-5-3-2-4-6-20/h2-6,15,19,22-25,31,33,35-36H,7-14,16-18H2,1H3/b32-19+/t22?,23?,24?,25?,27-,28+,29?,30?/m1/s1
• InChIKey: FYUXEMMUHOXKDQ-XFJMTORISA-N
• XLogP: 3.47
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.47
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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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 135638991) is 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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@]12CCC3C(CCC4(O)CC(O)CC[C@]34/C=N/NCc3ccccc3)C1(O)CCC2C1=CC(=O)OC1.

What is the InChIKey of 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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 FYUXEMMUHOXKDQ-XFJMTORISA-N. The full InChI is InChI=1S/C30H40N2O5/c1-27-11-8-24-25(30(27,36)14-10-23(27)21-15-26(34)37-18-21)9-13-29(35)16-22(33)7-12-28(24,29)19-32-31-17-20-5-3-2-4-6-20/h2-6,15,19,22-25,31,33,35-36H,7-14,16-18H2,1H3/b32-19+/t22?,23?,24?,25?,27-,28+,29?,30?/m1/s1.

What are the key properties of 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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 508.66 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-3,5,14-trihydroxy-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 135638991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).