(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C31H42F3NO5 — CID 6724980

IUPAC(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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)CN(Cc1ccc(OC(F)(F)F)cc1)C[C@H](O)CO
InChIInChI=1S/C31H42F3NO5/c1-28-12-9-22(37)15-21(28)5-8-25-26(28)10-13-29(2)27(25)11-14-30(29,39)19-35(17-23(38)18-36)16-20-3-6-24(7-4-20)40-31(32,33)34/h3-8,22-23,26-27,36-39H,9-19H2,1-2H3/t22-,23-,26-,27-,28-,29-,30+/m0/s1
InChIKeyRDSSAVTYSQYEDG-SFYPUGJZSA-N
MW565.67 g/mol
LogP4.72
Rot. Bonds8

About (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 6724980) has the molecular formula C31H42F3NO5 and a molecular weight of 565.67 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID6724980
Molecular FormulaC31H42F3NO5
Molecular Weight565.67 g/mol
Exact Mass565.30
IUPAC Name(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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)CN(Cc1ccc(OC(F)(F)F)cc1)C[C@H](O)CO
InChIInChI=1S/C31H42F3NO5/c1-28-12-9-22(37)15-21(28)5-8-25-26(28)10-13-29(2)27(25)11-14-30(29,39)19-35(17-23(38)18-36)16-20-3-6-24(7-4-20)40-31(32,33)34/h3-8,22-23,26-27,36-39H,9-19H2,1-2H3/t22-,23-,26-,27-,28-,29-,30+/m0/s1
InChIKeyRDSSAVTYSQYEDG-SFYPUGJZSA-N
XLogP4.72
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 6724980) is (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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)CN(Cc1ccc(OC(F)(F)F)cc1)C[C@H](O)CO.
What is the InChIKey of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RDSSAVTYSQYEDG-SFYPUGJZSA-N. The full InChI is InChI=1S/C31H42F3NO5/c1-28-12-9-22(37)15-21(28)5-8-25-26(28)10-13-29(2)27(25)11-14-30(29,39)19-35(17-23(38)18-36)16-20-3-6-24(7-4-20)40-31(32,33)34/h3-8,22-23,26-27,36-39H,9-19H2,1-2H3/t22-,23-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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 565.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]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 6724980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).