3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide

C33H55N3O4 — CID 16656358

About 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide

3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide (PubChem CID 16656358) has the molecular formula C33H55N3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide
• PubChem CID: 16656358
• Molecular Formula: C33H55N3O4
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.42
• IUPAC Name: 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide
• SMILES: C[C@]12C[C@H](N3CCN(C(=O)CNC(=O)CCC4CCCC4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C33H55N3O4/c1-32-14-13-26-24(25(32)10-11-29(32)38)9-8-23-19-28(37)27(20-33(23,26)2)35-15-17-36(18-16-35)31(40)21-34-30(39)12-7-22-5-3-4-6-22/h22-29,37-38H,3-21H2,1-2H3,(H,34,39)/t23-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
• InChIKey: ZDAUXVGECGTFBQ-DQZCNBMVSA-N
• XLogP: 3.96
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide (CID 16656358) is 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide is C[C@]12C[C@H](N3CCN(C(=O)CNC(=O)CCC4CCCC4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide?

The InChIKey is ZDAUXVGECGTFBQ-DQZCNBMVSA-N. The full InChI is InChI=1S/C33H55N3O4/c1-32-14-13-26-24(25(32)10-11-29(32)38)9-8-23-19-28(37)27(20-33(23,26)2)35-15-17-36(18-16-35)31(40)21-34-30(39)12-7-22-5-3-4-6-22/h22-29,37-38H,3-21H2,1-2H3,(H,34,39)/t23-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1.

What are the key properties of 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide?

3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 557.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 16656358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).