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

C22H29NO2 — CID 91017841

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

(13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (PubChem CID 91017841) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

Molecular Properties

• Compound Name: (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• PubChem CID: 91017841
• Molecular Formula: C22H29NO2
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.22
• IUPAC Name: (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
• SMILES: CC[C@]12CCC3C4=C(C=CC3C1CC[C@@]21C=CCO1)CC(N=O)CC4
• InChI: InChI=1S/C22H29NO2/c1-2-21-11-8-18-17-7-5-16(23-24)14-15(17)4-6-19(18)20(21)9-12-22(21)10-3-13-25-22/h3-4,6,10,16,18-20H,2,5,7-9,11-14H2,1H3/t16?,18?,19?,20?,21-,22-/m0/s1
• InChIKey: HXDWWJRAOKJDAB-AVUKQFATSA-N
• XLogP: 5.33
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	5.33
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)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]?

The IUPAC name of (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] (CID 91017841) is (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan].

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

The canonical SMILES for (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is CC[C@]12CCC3C4=C(C=CC3C1CC[C@@]21C=CCO1)CC(N=O)CC4.

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

The InChIKey is HXDWWJRAOKJDAB-AVUKQFATSA-N. The full InChI is InChI=1S/C22H29NO2/c1-2-21-11-8-18-17-7-5-16(23-24)14-15(17)4-6-19(18)20(21)9-12-22(21)10-3-13-25-22/h3-4,6,10,16,18-20H,2,5,7-9,11-14H2,1H3/t16?,18?,19?,20?,21-,22-/m0/s1.

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

(13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] has a molecular weight of 339.48 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan] is sourced from PubChem (CID 91017841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).