(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one

C33H58N3O3+ — CID 162889985

About (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one (PubChem CID 162889985) has the molecular formula C33H58N3O3+ and a molecular weight of 544.85 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
• PubChem CID: 162889985
• Molecular Formula: C33H58N3O3+
• Molecular Weight: 544.85 g/mol
• Exact Mass: 544.45
• IUPAC Name: (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(C2CCCC[NH2+]2)CC1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C33H57N3O3/c1-22(7-12-31(39)36-18-16-35(17-19-36)30-6-4-5-15-34-30)26-10-11-27-25-9-8-23-20-24(37)13-14-32(23,2)28(25)21-29(38)33(26,27)3/h22-30,34,37-38H,4-21H2,1-3H3/p+1/t22-,23+,24-,25+,26+,27-,28-,29+,30?,32+,33-/m1/s1
• InChIKey: FTGJSCFXPNOIQN-DWXIVAPESA-O
• XLogP: 3.61
• TPSA: 80.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.85
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one (CID 162889985) is (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCN(C2CCCC[NH2+]2)CC1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C.

What is the InChIKey of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?

The InChIKey is FTGJSCFXPNOIQN-DWXIVAPESA-O. The full InChI is InChI=1S/C33H57N3O3/c1-22(7-12-31(39)36-18-16-35(17-19-36)30-6-4-5-15-34-30)26-10-11-27-25-9-8-23-20-24(37)13-14-32(23,2)28(25)21-29(38)33(26,27)3/h22-30,34,37-38H,4-21H2,1-3H3/p+1/t22-,23+,24-,25+,26+,27-,28-,29+,30?,32+,33-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one?

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 544.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-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-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 162889985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).