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

C31H43NO3 — CID 71590546

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

[(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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 71590546) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is [(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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: 71590546
• Molecular Formula: C31H43NO3
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.32
• IUPAC Name: [(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)C(=O)NCc2ccccc2)C1
• InChI: InChI=1S/C31H43NO3/c1-20(29(34)32-19-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-18-24(35-21(2)33)14-16-30(23,3)28(25)15-17-31(26,27)4/h5-10,20,24-28H,11-19H2,1-4H3,(H,32,34)/t20?,24-,25?,26+,27?,28?,30-,31+/m0/s1
• InChIKey: FTBHKNVKRQUGLJ-MYESGHAASA-N
• XLogP: 6.45
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 71590546) is [(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)C(=O)NCc2ccccc2)C1.

What is the InChIKey of [(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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 FTBHKNVKRQUGLJ-MYESGHAASA-N. The full InChI is InChI=1S/C31H43NO3/c1-20(29(34)32-19-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-18-24(35-21(2)33)14-16-30(23,3)28(25)15-17-31(26,27)4/h5-10,20,24-28H,11-19H2,1-4H3,(H,32,34)/t20?,24-,25?,26+,27?,28?,30-,31+/m0/s1.

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

[(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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 477.69 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S,17R)-17-[1-(benzylamino)-1-oxopropan-2-yl]-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 71590546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).