(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C25H41F3O2 — CID 166720412

IUPAC(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC(CC[C@H]1CCC2C3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C)C(F)(F)F
InChIInChI=1S/C25H41F3O2/c1-22(29)13-14-24(3)17(15-22)5-8-18-19-9-6-16(23(19,2)12-11-20(18)24)7-10-21(30-4)25(26,27)28/h16-21,29H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21?,22+,23-,24+/m1/s1
InChIKeyUGCBZUPKGJFWDQ-ZNPLIXEESA-N
MW430.60 g/mol
LogP6.75
Rot. Bonds4

About (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166720412) has the molecular formula C25H41F3O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID166720412
Molecular FormulaC25H41F3O2
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC Name(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC(CC[C@H]1CCC2C3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C)C(F)(F)F
InChIInChI=1S/C25H41F3O2/c1-22(29)13-14-24(3)17(15-22)5-8-18-19-9-6-16(23(19,2)12-11-20(18)24)7-10-21(30-4)25(26,27)28/h16-21,29H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21?,22+,23-,24+/m1/s1
InChIKeyUGCBZUPKGJFWDQ-ZNPLIXEESA-N
XLogP6.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170906
(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138604516
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123144288
5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 123786888
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138510907
(3S,5R,8R,9S,10S,14S,17R)-3,10,13-trimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251362
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
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,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135212305

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 166720412) is (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COC(CC[C@H]1CCC2C3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C)C(F)(F)F.
What is the InChIKey of (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UGCBZUPKGJFWDQ-ZNPLIXEESA-N. The full InChI is InChI=1S/C25H41F3O2/c1-22(29)13-14-24(3)17(15-22)5-8-18-19-9-6-16(23(19,2)12-11-20(18)24)7-10-21(30-4)25(26,27)28/h16-21,29H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21?,22+,23-,24+/m1/s1.
What are the key properties of (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 430.60 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166720412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).