(10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]

C23H31NO2 — CID 91580887

About (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]

(10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (PubChem CID 91580887) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

Molecular Properties

• Compound Name: (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• PubChem CID: 91580887
• Molecular Formula: C23H31NO2
• Molecular Weight: 353.51 g/mol
• Exact Mass: 353.24
• IUPAC Name: (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• SMILES: C=CC1C=C2CC(N=O)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CCO4)C12
• InChI: InChI=1S/C23H31NO2/c1-3-15-13-16-14-17(24-25)5-6-18(16)19-7-10-22(2)20(21(15)19)8-11-23(22)9-4-12-26-23/h3-4,9,13,15,17-21H,1,5-8,10-12,14H2,2H3/t15?,17?,18-,19?,20?,21?,22-,23-/m0/s1
• InChIKey: LOKWHYBCZSTOGG-RYBLQBTISA-N
• XLogP: 5.43
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The IUPAC name of (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (CID 91580887) is (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

What is the SMILES notation for (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The canonical SMILES for (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is C=CC1C=C2CC(N=O)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CCO4)C12.

What is the InChIKey of (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The InChIKey is LOKWHYBCZSTOGG-RYBLQBTISA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-15-13-16-14-17(24-25)5-6-18(16)19-7-10-22(2)20(21(15)19)8-11-23(22)9-4-12-26-23/h3-4,9,13,15,17-21H,1,5-8,10-12,14H2,2H3/t15?,17?,18-,19?,20?,21?,22-,23-/m0/s1.

What are the key properties of (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

(10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] has a molecular weight of 353.51 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is sourced from PubChem (CID 91580887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).