(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol

C27H39F3O2 — CID 118699108

IUPAC(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)C([C@H](C)/C=C/[C@H](O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C27H39F3O2/c1-5-26(32)15-14-24(3)18(16-26)7-8-19-21-10-9-20(25(21,4)13-12-22(19)24)17(2)6-11-23(31)27(28,29)30/h6-7,9,11,17,19,21-23,31-32H,5,8,10,12-16H2,1-4H3/b11-6+/t17-,19+,21?,22?,23+,24+,25-,26+/m1/s1
InChIKeyKXBOJKIGJTVHKN-XQMNKRJUSA-N
MW452.60 g/mol
LogP6.74
Rot. Bonds4

About (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 118699108) has the molecular formula C27H39F3O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID118699108
Molecular FormulaC27H39F3O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)C([C@H](C)/C=C/[C@H](O)C(F)(F)F)=CCC32)C1
InChIInChI=1S/C27H39F3O2/c1-5-26(32)15-14-24(3)18(16-26)7-8-19-21-10-9-20(25(21,4)13-12-22(19)24)17(2)6-11-23(31)27(28,29)30/h6-7,9,11,17,19,21-23,31-32H,5,8,10,12-16H2,1-4H3/b11-6+/t17-,19+,21?,22?,23+,24+,25-,26+/m1/s1
InChIKeyKXBOJKIGJTVHKN-XQMNKRJUSA-N
XLogP6.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3,10,13-trimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
CID 138510861
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728945
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-hydroxy-2-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166920575
(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 171929971
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 153484245
(3S,8S,9S,10R,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163902220
(3S,8S,9S,10R,13S,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455142
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455095
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135212163

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol (CID 118699108) is (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)C([C@H](C)/C=C/[C@H](O)C(F)(F)F)=CCC32)C1.
What is the InChIKey of (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KXBOJKIGJTVHKN-XQMNKRJUSA-N. The full InChI is InChI=1S/C27H39F3O2/c1-5-26(32)15-14-24(3)18(16-26)7-8-19-21-10-9-20(25(21,4)13-12-22(19)24)17(2)6-11-23(31)27(28,29)30/h6-7,9,11,17,19,21-23,31-32H,5,8,10,12-16H2,1-4H3/b11-6+/t17-,19+,21?,22?,23+,24+,25-,26+/m1/s1.
What are the key properties of (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 452.60 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118699108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).