(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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

C35H57NO4 — CID 162652758

IUPAC(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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
SMILESC[C@H](NCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C35H57NO4/c1-22(23-12-9-8-10-13-23)36-19-11-16-35(7,40)24-14-17-34(6)29(24)25(37)20-28-32(4)21-26(38)30(39)31(2,3)27(32)15-18-33(28,34)5/h8-10,12-13,22,24-30,36-40H,11,14-21H2,1-7H3/t22-,24-,25+,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyJGZGICAPYIUCDY-GTNNIFMQSA-N
MW555.84 g/mol
LogP5.86
Rot. Bonds7

About (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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 162652758) has the molecular formula C35H57NO4 and a molecular weight of 555.84 g/mol. Its IUPAC name is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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 CID162652758
Molecular FormulaC35H57NO4
Molecular Weight555.84 g/mol
Exact Mass555.43
IUPAC Name(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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
SMILESC[C@H](NCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C35H57NO4/c1-22(23-12-9-8-10-13-23)36-19-11-16-35(7,40)24-14-17-34(6)29(24)25(37)20-28-32(4)21-26(38)30(39)31(2,3)27(32)15-18-33(28,34)5/h8-10,12-13,22,24-30,36-40H,11,14-21H2,1-7H3/t22-,24-,25+,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeyJGZGICAPYIUCDY-GTNNIFMQSA-N
XLogP5.86
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 55.86
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)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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 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)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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 162652758) is (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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 C[C@H](NCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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 JGZGICAPYIUCDY-GTNNIFMQSA-N. The full InChI is InChI=1S/C35H57NO4/c1-22(23-12-9-8-10-13-23)36-19-11-16-35(7,40)24-14-17-34(6)29(24)25(37)20-28-32(4)21-26(38)30(39)31(2,3)27(32)15-18-33(28,34)5/h8-10,12-13,22,24-30,36-40H,11,14-21H2,1-7H3/t22-,24-,25+,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1.
What are the key properties of (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]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 555.84 g/mol, XLogP of 5.86, 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)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]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 162652758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).