(13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]

C23H33NO2 — CID 91470654

About (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]

(13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (PubChem CID 91470654) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

Molecular Properties

• Compound Name: (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• PubChem CID: 91470654
• Molecular Formula: C23H33NO2
• Molecular Weight: 355.52 g/mol
• Exact Mass: 355.25
• IUPAC Name: (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• SMILES: CCC1CC2=C(CCC(N=O)C2)C2CC[C@@]3(C)C(CC[C@@]34C=CCO4)C12
• InChI: InChI=1S/C23H33NO2/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/h4,9,15,17,19-21H,3,5-8,10-14H2,1-2H3/t15?,17?,19?,20?,21?,22-,23-/m0/s1
• InChIKey: WBHMRBBXENORNM-HHMPJPDLSA-N
• XLogP: 5.80
• 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	355.52
LogP ≤ 5	5.80
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 (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The IUPAC name of (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (CID 91470654) is (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

What is the SMILES notation for (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The canonical SMILES for (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is CCC1CC2=C(CCC(N=O)C2)C2CC[C@@]3(C)C(CC[C@@]34C=CCO4)C12.

What is the InChIKey of (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The InChIKey is WBHMRBBXENORNM-HHMPJPDLSA-N. The full InChI is InChI=1S/C23H33NO2/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/h4,9,15,17,19-21H,3,5-8,10-14H2,1-2H3/t15?,17?,19?,20?,21?,22-,23-/m0/s1.

What are the key properties of (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

(13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] has a molecular weight of 355.52 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is sourced from PubChem (CID 91470654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).