(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C30H41FN2O2 — CID 6724870

IUPAC(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H41FN2O2/c1-28-12-9-24(34)19-21(28)3-8-25-26(28)10-13-29(2)27(25)11-14-30(29,35)20-32-15-17-33(18-16-32)23-6-4-22(31)5-7-23/h3-8,24,26-27,34-35H,9-20H2,1-2H3/t24-,26-,27-,28-,29-,30+/m0/s1
InChIKeyRHENZJYWEZXUQX-UJJOWMEUSA-N
MW480.67 g/mol
LogP4.92
Rot. Bonds3

About (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 6724870) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID6724870
Molecular FormulaC30H41FN2O2
Molecular Weight480.67 g/mol
Exact Mass480.32
IUPAC Name(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H41FN2O2/c1-28-12-9-24(34)19-21(28)3-8-25-26(28)10-13-29(2)27(25)11-14-30(29,35)20-32-15-17-33(18-16-32)23-6-4-22(31)5-7-23/h3-8,24,26-27,34-35H,9-20H2,1-2H3/t24-,26-,27-,28-,29-,30+/m0/s1
InChIKeyRHENZJYWEZXUQX-UJJOWMEUSA-N
XLogP4.92
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 6724870) is (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RHENZJYWEZXUQX-UJJOWMEUSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-28-12-9-24(34)19-21(28)3-8-25-26(28)10-13-29(2)27(25)11-14-30(29,35)20-32-15-17-33(18-16-32)23-6-4-22(31)5-7-23/h3-8,24,26-27,34-35H,9-20H2,1-2H3/t24-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 480.67 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13S,14S,17S)-17-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 6724870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).