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

C24H35NO2 — CID 99572243

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

[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99572243) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 99572243
• Molecular Formula: C24H35NO2
• Molecular Weight: 369.55 g/mol
• Exact Mass: 369.27
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)C#N)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C24H35NO2/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,15,18-22H,6-13H2,1-4H3/t15-,18-,19-,20+,21-,22-,23-,24+/m0/s1
• InChIKey: HFAXZVGIGZBGQV-CYJBNBHLSA-N
• XLogP: 5.66
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.55
LogP ≤ 5	5.66
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 [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99572243) is [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)C#N)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is HFAXZVGIGZBGQV-CYJBNBHLSA-N. The full InChI is InChI=1S/C24H35NO2/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,15,18-22H,6-13H2,1-4H3/t15-,18-,19-,20+,21-,22-,23-,24+/m0/s1.

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

[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 369.55 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).