(3S,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-3,12-diol

C35H57NO3 — CID 73349004

IUPAC(3S,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-3,12-diol
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)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C35H57NO3/c1-23(24-12-9-8-10-13-24)36-21-11-17-35(7,39)25-14-19-34(6)30(25)26(37)22-28-32(4)18-16-29(38)31(2,3)27(32)15-20-33(28,34)5/h8-10,12-13,23,25-30,36-39H,11,14-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeySUCPORHPVROVMZ-GSZPNNGISA-N
MW539.85 g/mol
LogP6.89
Rot. Bonds7

About (3S,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-3,12-diol

(3S,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-3,12-diol (PubChem CID 73349004) has the molecular formula C35H57NO3 and a molecular weight of 539.85 g/mol. Its IUPAC name is (3S,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-3,12-diol.

Molecular Properties

Compound Name(3S,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-3,12-diol
PubChem CID73349004
Molecular FormulaC35H57NO3
Molecular Weight539.85 g/mol
Exact Mass539.43
IUPAC Name(3S,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-3,12-diol
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)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C35H57NO3/c1-23(24-12-9-8-10-13-24)36-21-11-17-35(7,39)25-14-19-34(6)30(25)26(37)22-28-32(4)18-16-29(38)31(2,3)27(32)15-20-33(28,34)5/h8-10,12-13,23,25-30,36-39H,11,14-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChIKeySUCPORHPVROVMZ-GSZPNNGISA-N
XLogP6.89
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,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-3,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,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-3,12-diol?
The IUPAC name of (3S,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-3,12-diol (CID 73349004) is (3S,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-3,12-diol.
What is the SMILES notation for (3S,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-3,12-diol?
The canonical SMILES for (3S,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-3,12-diol 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)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (3S,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-3,12-diol?
The InChIKey is SUCPORHPVROVMZ-GSZPNNGISA-N. The full InChI is InChI=1S/C35H57NO3/c1-23(24-12-9-8-10-13-24)36-21-11-17-35(7,39)25-14-19-34(6)30(25)26(37)22-28-32(4)18-16-29(38)31(2,3)27(32)15-20-33(28,34)5/h8-10,12-13,23,25-30,36-39H,11,14-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1.
What are the key properties of (3S,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-3,12-diol?
(3S,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-3,12-diol has a molecular weight of 539.85 g/mol, XLogP of 6.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,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-3,12-diol is sourced from PubChem (CID 73349004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).