(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C27H35N3O2 — CID 59742771

About (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 59742771) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 59742771
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCn4cc(C5CC5)nn4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C27H35N3O2/c1-27-12-11-22-21-10-8-20(32-2)14-18(21)7-9-23(22)26(27)19(15-25(27)31)4-3-13-30-16-24(28-29-30)17-5-6-17/h8,10,14,16-17,19,22-23,26H,3-7,9,11-13,15H2,1-2H3/t19-,22-,23-,26+,27-/m1/s1
• InChIKey: WUSOIBRCODZEBT-AMIBRAFWSA-N
• XLogP: 5.30
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 59742771) is (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCn4cc(C5CC5)nn4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is WUSOIBRCODZEBT-AMIBRAFWSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-27-12-11-22-21-10-8-20(32-2)14-18(21)7-9-23(22)26(27)19(15-25(27)31)4-3-13-30-16-24(28-29-30)17-5-6-17/h8,10,14,16-17,19,22-23,26H,3-7,9,11-13,15H2,1-2H3/t19-,22-,23-,26+,27-/m1/s1.

What are the key properties of (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 433.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 59742771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).