(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one

C30H51NO2 — CID 169312137

About (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one

(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 169312137) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• PubChem CID: 169312137
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• SMILES: CC1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C30H51NO2/c1-20-13-17-31(18-14-20)28(33)10-5-21(2)25-8-9-26-24-7-6-22-19-23(32)11-15-29(22,3)27(24)12-16-30(25,26)4/h20-27,32H,5-19H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,29+,30-/m1/s1
• InChIKey: HQIBKNMFPJMWCV-DYSMOHOPSA-N
• XLogP: 6.68
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 169312137) is (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one is CC1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.

What is the InChIKey of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

The InChIKey is HQIBKNMFPJMWCV-DYSMOHOPSA-N. The full InChI is InChI=1S/C30H51NO2/c1-20-13-17-31(18-14-20)28(33)10-5-21(2)25-8-9-26-24-7-6-22-19-23(32)11-15-29(22,3)27(24)12-16-30(25,26)4/h20-27,32H,5-19H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,29+,30-/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 457.74 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 169312137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).