N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide

C36H49NO5 — CID 15948914

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide (PubChem CID 15948914) has the molecular formula C36H49NO5 and a molecular weight of 575.79 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide
• PubChem CID: 15948914
• Molecular Formula: C36H49NO5
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.36
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide
• SMILES: CCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)N(C)CCc4ccc(OC)c(OC)c4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C36H49NO5/c1-6-8-25-20-29-24(21-30(25)38)12-13-28-27(29)15-17-36(2)33(39)22-26(35(28)36)9-7-10-34(40)37(3)18-16-23-11-14-31(41-4)32(19-23)42-5/h11,14,19-21,26-28,35,38H,6-10,12-13,15-18,22H2,1-5H3/t26-,27+,28-,35+,36-/m1/s1
• InChIKey: JAOWOGAVHBPJBR-VADCQCCGSA-N
• XLogP: 6.88
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide (CID 15948914) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide is CCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)N(C)CCc4ccc(OC)c(OC)c4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide?

The InChIKey is JAOWOGAVHBPJBR-VADCQCCGSA-N. The full InChI is InChI=1S/C36H49NO5/c1-6-8-25-20-29-24(21-30(25)38)12-13-28-27(29)15-17-36(2)33(39)22-26(35(28)36)9-7-10-34(40)37(3)18-16-23-11-14-31(41-4)32(19-23)42-5/h11,14,19-21,26-28,35,38H,6-10,12-13,15-18,22H2,1-5H3/t26-,27+,28-,35+,36-/m1/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide has a molecular weight of 575.79 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide is sourced from PubChem (CID 15948914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).