N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide

C45H59N3O4 — CID 71497044

About N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide

N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide (PubChem CID 71497044) has the molecular formula C45H59N3O4 and a molecular weight of 705.98 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide
• PubChem CID: 71497044
• Molecular Formula: C45H59N3O4
• Molecular Weight: 705.98 g/mol
• Exact Mass: 705.45
• IUPAC Name: N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide
• SMILES: C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@H](Cc6ccccc6)NC(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C45H59N3O4/c1-29(49)36-17-18-37-35-16-15-34-27-41(50)40(28-45(34,3)38(35)19-20-44(36,37)2)47-21-23-48(24-22-47)43(52)39(25-30-9-5-4-6-10-30)46-42(51)33-14-13-31-11-7-8-12-32(31)26-33/h4-14,26,29,34-41,49-50H,15-25,27-28H2,1-3H3,(H,46,51)/t29-,34+,35+,36-,37+,38+,39+,40+,41+,44-,45+/m1/s1
• InChIKey: BUGWIOMPGPYCBV-NGCALXFPSA-N
• XLogP: 6.70
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.98
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide (CID 71497044) is N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide is C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@H](Cc6ccccc6)NC(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide?

The InChIKey is BUGWIOMPGPYCBV-NGCALXFPSA-N. The full InChI is InChI=1S/C45H59N3O4/c1-29(49)36-17-18-37-35-16-15-34-27-41(50)40(28-45(34,3)38(35)19-20-44(36,37)2)47-21-23-48(24-22-47)43(52)39(25-30-9-5-4-6-10-30)46-42(51)33-14-13-31-11-7-8-12-32(31)26-33/h4-14,26,29,34-41,49-50H,15-25,27-28H2,1-3H3,(H,46,51)/t29-,34+,35+,36-,37+,38+,39+,40+,41+,44-,45+/m1/s1.

What are the key properties of N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide?

N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide has a molecular weight of 705.98 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-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]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 71497044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).