(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

C28H41F5O3 — CID 70402271

IUPAC(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCOC(F)(F)C(CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F
InChIInChI=1S/C28H41F5O3/c1-16(6-5-7-23(27(29,30)31)28(32,33)36-4)20-10-11-21-19-9-8-17-14-18(34)15-24(35)26(17,3)22(19)12-13-25(20,21)2/h8-9,16,18,20-24,34-35H,5-7,10-15H2,1-4H3/t16-,18+,20-,21+,22+,23?,24+,25-,26+/m1/s1
InChIKeyPYZGFHGBTWMTTF-UHYSGOJPSA-N
MW520.62 g/mol
LogP7.04
Rot. Bonds7

About (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 70402271) has the molecular formula C28H41F5O3 and a molecular weight of 520.62 g/mol. Its IUPAC name is (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID70402271
Molecular FormulaC28H41F5O3
Molecular Weight520.62 g/mol
Exact Mass520.30
IUPAC Name(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCOC(F)(F)C(CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F
InChIInChI=1S/C28H41F5O3/c1-16(6-5-7-23(27(29,30)31)28(32,33)36-4)20-10-11-21-19-9-8-17-14-18(34)15-24(35)26(17,3)22(19)12-13-25(20,21)2/h8-9,16,18,20-24,34-35H,5-7,10-15H2,1-4H3/t16-,18+,20-,21+,22+,23?,24+,25-,26+/m1/s1
InChIKeyPYZGFHGBTWMTTF-UHYSGOJPSA-N
XLogP7.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol with MolForge

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Related Compounds

(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(3R,9S,10R,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 175421207
(1S,3R,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-(oxan-2-yloxy)ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 10070536
(3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 69394535
(1S,3R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 56993091
(10R,13R,17S)-10,13,17-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59966621
(1S,3R,9S,10R,13S,14R,17S)-17-[1-(5-hydroxy-5-methylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70297825
3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
CID 67301197
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6,7-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176870493
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 15850499

Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 70402271) is (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is COC(F)(F)C(CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(F)(F)F.
What is the InChIKey of (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is PYZGFHGBTWMTTF-UHYSGOJPSA-N. The full InChI is InChI=1S/C28H41F5O3/c1-16(6-5-7-23(27(29,30)31)28(32,33)36-4)20-10-11-21-19-9-8-17-14-18(34)15-24(35)26(17,3)22(19)12-13-25(20,21)2/h8-9,16,18,20-24,34-35H,5-7,10-15H2,1-4H3/t16-,18+,20-,21+,22+,23?,24+,25-,26+/m1/s1.
What are the key properties of (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 520.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,10R,13R,14R,17R)-17-[(2R)-6-[difluoro(methoxy)methyl]-7,7,7-trifluoroheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 70402271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).