(8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C22H33NO3 — CID 67741026

About (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 67741026) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 67741026
• Molecular Formula: C22H33NO3
• Molecular Weight: 359.51 g/mol
• Exact Mass: 359.25
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C([N+](=O)[O-])CCC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1
• InChI: InChI=1S/C22H33NO3/c1-21-12-3-4-19(23(24)25)18(21)8-7-15-16-9-10-20(26-14-5-6-14)22(16,2)13-11-17(15)21/h14-17,20H,3-13H2,1-2H3/t15-,16-,17-,20-,21+,22-/m0/s1
• InChIKey: VIFJDKDCGFFEST-BKTZOKNPSA-N
• XLogP: 5.49
• TPSA: 52.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 67741026) is (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC[C@H]3[C@@H](CCC4=C([N+](=O)[O-])CCC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1.

What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is VIFJDKDCGFFEST-BKTZOKNPSA-N. The full InChI is InChI=1S/C22H33NO3/c1-21-12-3-4-19(23(24)25)18(21)8-7-15-16-9-10-20(26-14-5-6-14)22(16,2)13-11-17(15)21/h14-17,20H,3-13H2,1-2H3/t15-,16-,17-,20-,21+,22-/m0/s1.

What are the key properties of (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 359.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-17-cyclopropyloxy-10,13-dimethyl-4-nitro-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 67741026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).