(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H45F3O2 — CID 167490257

IUPAC(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@](C)(O)C(F)(F)F)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C28H45F3O2/c1-6-27(33)16-15-24(3)19(17-27)7-8-20-22-10-9-21(25(22,4)13-12-23(20)24)18(2)11-14-26(5,32)28(29,30)31/h12,18-22,32-33H,6-11,13-17H2,1-5H3/t18-,19+,20+,21-,22+,24+,25-,26+,27+/m1/s1
InChIKeyOGLBRZIYONFGLW-HFJLJOLKSA-N
MW470.66 g/mol
LogP7.44
Rot. Bonds5

About (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 167490257) has the molecular formula C28H45F3O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID167490257
Molecular FormulaC28H45F3O2
Molecular Weight470.66 g/mol
Exact Mass470.34
IUPAC Name(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@](C)(O)C(F)(F)F)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C28H45F3O2/c1-6-27(33)16-15-24(3)19(17-27)7-8-20-22-10-9-21(25(22,4)13-12-23(20)24)18(2)11-14-26(5,32)28(29,30)31/h12,18-22,32-33H,6-11,13-17H2,1-5H3/t18-,19+,20+,21-,22+,24+,25-,26+,27+/m1/s1
InChIKeyOGLBRZIYONFGLW-HFJLJOLKSA-N
XLogP7.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 168939492
(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
CID 167490260
(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58320998
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838
(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 176721062
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 153313883
(3S,10R,13R,17R)-7,7-dideuterio-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176721059

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 167490257) is (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@](C)(O)C(F)(F)F)CC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OGLBRZIYONFGLW-HFJLJOLKSA-N. The full InChI is InChI=1S/C28H45F3O2/c1-6-27(33)16-15-24(3)19(17-27)7-8-20-22-10-9-21(25(22,4)13-12-23(20)24)18(2)11-14-26(5,32)28(29,30)31/h12,18-22,32-33H,6-11,13-17H2,1-5H3/t18-,19+,20+,21-,22+,24+,25-,26+,27+/m1/s1.
What are the key properties of (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 470.66 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).