[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C21H31NO3 — CID 123786273

About [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 123786273) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 123786273
• Molecular Formula: C21H31NO3
• Molecular Weight: 345.48 g/mol
• Exact Mass: 345.23
• IUPAC Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1CC[C@H]2[C@@H]3CC=C4C(N=O)CCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H31NO3/c1-13(23)25-19-9-8-15-14-6-7-17-18(22-24)5-4-11-20(17,2)16(14)10-12-21(15,19)3/h7,14-16,18-19H,4-6,8-12H2,1-3H3/t14-,15-,16-,18?,19?,20+,21-/m0/s1
• InChIKey: WETCPPAETZXVOM-VLXLNLBYSA-N
• XLogP: 5.02
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 123786273) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CC[C@H]2[C@@H]3CC=C4C(N=O)CCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is WETCPPAETZXVOM-VLXLNLBYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-13(23)25-19-9-8-15-14-6-7-17-18(22-24)5-4-11-20(17,2)16(14)10-12-21(15,19)3/h7,14-16,18-19H,4-6,8-12H2,1-3H3/t14-,15-,16-,18?,19?,20+,21-/m0/s1.

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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 345.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 123786273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).