(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C29H43FN2O2 — CID 44576456

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCN(c4ccc(F)cc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C29H43FN2O2/c1-28-12-11-24-22(23(28)9-10-27(28)34)8-3-19-17-26(33)25(18-29(19,24)2)32-15-13-31(14-16-32)21-6-4-20(30)5-7-21/h4-7,19,22-27,33-34H,3,8-18H2,1-2H3/t19-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyBDMTUERRROGKMS-JBBYIMJQSA-N
MW470.67 g/mol
LogP4.69
Rot. Bonds2

About (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44576456) has the molecular formula C29H43FN2O2 and a molecular weight of 470.67 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID44576456
Molecular FormulaC29H43FN2O2
Molecular Weight470.67 g/mol
Exact Mass470.33
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCN(c4ccc(F)cc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C29H43FN2O2/c1-28-12-11-24-22(23(28)9-10-27(28)34)8-3-19-17-26(33)25(18-29(19,24)2)32-15-13-31(14-16-32)21-6-4-20(30)5-7-21/h4-7,19,22-27,33-34H,3,8-18H2,1-2H3/t19-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyBDMTUERRROGKMS-JBBYIMJQSA-N
XLogP4.69
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 44576456) is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](N3CCN(c4ccc(F)cc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is BDMTUERRROGKMS-JBBYIMJQSA-N. The full InChI is InChI=1S/C29H43FN2O2/c1-28-12-11-24-22(23(28)9-10-27(28)34)8-3-19-17-26(33)25(18-29(19,24)2)32-15-13-31(14-16-32)21-6-4-20(30)5-7-21/h4-7,19,22-27,33-34H,3,8-18H2,1-2H3/t19-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 470.67 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 44576456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).