(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

C36H59NO4 — CID 132523853

About (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (PubChem CID 132523853) has the molecular formula C36H59NO4 and a molecular weight of 569.87 g/mol. Its IUPAC name is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

Molecular Properties

• Compound Name: (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
• PubChem CID: 132523853
• Molecular Formula: C36H59NO4
• Molecular Weight: 569.87 g/mol
• Exact Mass: 569.44
• IUPAC Name: (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
• SMILES: CC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C36H59NO4/c1-32(2)28-16-19-34(4)29(33(28,3)23-27(39)31(32)40)22-26(38)30-25(15-18-35(30,34)5)36(6,41)17-11-21-37-20-10-14-24-12-8-7-9-13-24/h7-9,12-13,25-31,37-41H,10-11,14-23H2,1-6H3/t25-,26+,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1
• InChIKey: VQJQRTUPECBFOX-SPLNCIBKSA-N
• XLogP: 5.73
• TPSA: 92.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The IUPAC name of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (CID 132523853) is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

What is the SMILES notation for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The canonical SMILES for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is CC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

The InChIKey is VQJQRTUPECBFOX-SPLNCIBKSA-N. The full InChI is InChI=1S/C36H59NO4/c1-32(2)28-16-19-34(4)29(33(28,3)23-27(39)31(32)40)22-26(38)30-25(15-18-35(30,34)5)36(6,41)17-11-21-37-20-10-14-24-12-8-7-9-13-24/h7-9,12-13,25-31,37-41H,10-11,14-23H2,1-6H3/t25-,26+,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1.

What are the key properties of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?

(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol has a molecular weight of 569.87 g/mol, XLogP of 5.73, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is sourced from PubChem (CID 132523853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).