(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol

C32H45F5O4 — CID 176656970

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
SMILESC[C@H](CCCC(O)c1ccccc1OC(F)(F)F)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F
InChIInChI=1S/C32H45F5O4/c1-18(7-6-9-24(38)19-8-4-5-10-26(19)41-32(35,36)37)20-11-12-21-27-22(13-15-29(20,21)2)30(3)16-14-25(39)28(40)23(30)17-31(27,33)34/h4-5,8,10,18,20-25,27-28,38-40H,6-7,9,11-17H2,1-3H3/t18-,20-,21+,22+,23+,24?,25+,27+,28-,29-,30-/m1/s1
InChIKeyZTCCRESWYFAXDD-YWVVUGQRSA-N
MW588.70 g/mol
LogP7.66
Rot. Bonds7

About (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol (PubChem CID 176656970) has the molecular formula C32H45F5O4 and a molecular weight of 588.70 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
PubChem CID176656970
Molecular FormulaC32H45F5O4
Molecular Weight588.70 g/mol
Exact Mass588.32
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
SMILESC[C@H](CCCC(O)c1ccccc1OC(F)(F)F)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F
InChIInChI=1S/C32H45F5O4/c1-18(7-6-9-24(38)19-8-4-5-10-26(19)41-32(35,36)37)20-11-12-21-27-22(13-15-29(20,21)2)30(3)16-14-25(39)28(40)23(30)17-31(27,33)34/h4-5,8,10,18,20-25,27-28,38-40H,6-7,9,11-17H2,1-3H3/t18-,20-,21+,22+,23+,24?,25+,27+,28-,29-,30-/m1/s1
InChIKeyZTCCRESWYFAXDD-YWVVUGQRSA-N
XLogP7.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol with MolForge

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Related Compounds

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656975
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(2,4-difluoro-6-methoxyphenyl)-6-hydroxyhexan-2-yl]-7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656946
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103281
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 172549717
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282
(3S,5R,8S,9S,10R,13R,17R)-7,7-difluoro-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethylspiro[2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-ol
CID 176656803
[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089509
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 23253081
(2,2-dimethylcyclopropyl)-[2-(trifluoromethoxy)phenyl]methanamine
CID 107004373

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol (CID 176656970) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol is C[C@H](CCCC(O)c1ccccc1OC(F)(F)F)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1CC3(F)F.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
The InChIKey is ZTCCRESWYFAXDD-YWVVUGQRSA-N. The full InChI is InChI=1S/C32H45F5O4/c1-18(7-6-9-24(38)19-8-4-5-10-26(19)41-32(35,36)37)20-11-12-21-27-22(13-15-29(20,21)2)30(3)16-14-25(39)28(40)23(30)17-31(27,33)34/h4-5,8,10,18,20-25,27-28,38-40H,6-7,9,11-17H2,1-3H3/t18-,20-,21+,22+,23+,24?,25+,27+,28-,29-,30-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol has a molecular weight of 588.70 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-[2-(trifluoromethoxy)phenyl]hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol is sourced from PubChem (CID 176656970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).