(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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

C34H54FNO4 — CID 132523852

IUPAC(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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
SMILESCC1(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)CCCNCc5ccc(F)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H54FNO4/c1-30(2)26-13-16-32(4)27(31(26,3)19-25(38)29(30)39)18-24(37)28-23(12-15-33(28,32)5)34(6,40)14-7-17-36-20-21-8-10-22(35)11-9-21/h8-11,23-29,36-40H,7,12-20H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyFCJPMZIZTKLTFR-IESYDBOASA-N
MW559.81 g/mol
LogP5.43
Rot. Bonds7

About (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 132523852) has the molecular formula C34H54FNO4 and a molecular weight of 559.81 g/mol. Its IUPAC name is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 CID132523852
Molecular FormulaC34H54FNO4
Molecular Weight559.81 g/mol
Exact Mass559.40
IUPAC Name(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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
SMILESCC1(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)CCCNCc5ccc(F)cc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H54FNO4/c1-30(2)26-13-16-32(4)27(31(26,3)19-25(38)29(30)39)18-24(37)28-23(12-15-33(28,32)5)34(6,40)14-7-17-36-20-21-8-10-22(35)11-9-21/h8-11,23-29,36-40H,7,12-20H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1
InChIKeyFCJPMZIZTKLTFR-IESYDBOASA-N
XLogP5.43
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.81
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 132523852) is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)CCCNCc5ccc(F)cc5)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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 FCJPMZIZTKLTFR-IESYDBOASA-N. The full InChI is InChI=1S/C34H54FNO4/c1-30(2)26-13-16-32(4)27(31(26,3)19-25(38)29(30)39)18-24(37)28-23(12-15-33(28,32)5)34(6,40)14-7-17-36-20-21-8-10-22(35)11-9-21/h8-11,23-29,36-40H,7,12-20H2,1-6H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34-/m0/s1.
What are the key properties of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 559.81 g/mol, XLogP of 5.43, 7 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)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-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 132523852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).