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

C19H29F3O2 — CID 123804836

IUPAC(3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC(F)(F)[C@@]4(F)C[C@H](O)CC[C@]34C)[C@@H]1CCC2O
InChIInChI=1S/C19H29F3O2/c1-16-7-6-14-12(13(16)3-4-15(16)24)10-19(21,22)18(20)9-11(23)5-8-17(14,18)2/h11-15,23-24H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,16+,17-,18-/m1/s1
InChIKeyUDLYYHDLZGHQCX-QIKRYVJYSA-N
MW346.43 g/mol
LogP4.09
Rot. Bonds

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

(3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 123804836) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID123804836
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name(3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC(F)(F)[C@@]4(F)C[C@H](O)CC[C@]34C)[C@@H]1CCC2O
InChIInChI=1S/C19H29F3O2/c1-16-7-6-14-12(13(16)3-4-15(16)24)10-19(21,22)18(20)9-11(23)5-8-17(14,18)2/h11-15,23-24H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,16+,17-,18-/m1/s1
InChIKeyUDLYYHDLZGHQCX-QIKRYVJYSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 66959756
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
(5S,8R,9S,10S,13S,14S,17R)-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 142201786
(3R,10S,13S,17R)-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 53477690
(3S,5S,8S,9R,10S,13R,14R,17R)-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 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-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 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-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 124769024
(3S,5R,8S,9R,10R,13S,14S,17S)-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 1150501
(3S,5R,8S,9R,10R,13S,14R,17R)-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 927753

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 123804836) is (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H]3[C@@H](CC(F)(F)[C@@]4(F)C[C@H](O)CC[C@]34C)[C@@H]1CCC2O.
What is the InChIKey of (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UDLYYHDLZGHQCX-QIKRYVJYSA-N. The full InChI is InChI=1S/C19H29F3O2/c1-16-7-6-14-12(13(16)3-4-15(16)24)10-19(21,22)18(20)9-11(23)5-8-17(14,18)2/h11-15,23-24H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,16+,17-,18-/m1/s1.
What are the key properties of (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 346.43 g/mol, XLogP of 4.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10R,13S,14S)-5,6,6-trifluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 123804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).