(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol

C27H41F3O3 — CID 166880158

IUPAC(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2CCC[C@]1(O)CCOC1
InChIInChI=1S/C27H41F3O3/c1-23-11-9-22-20(7-5-19-16-26(32,27(28,29)30)13-12-24(19,22)2)21(23)8-6-18(23)4-3-10-25(31)14-15-33-17-25/h5,18,20-22,31-32H,3-4,6-17H2,1-2H3/t18-,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyJHWZGKNOHJQWOT-NXDQBNBWSA-N
MW470.62 g/mol
LogP6.18
Rot. Bonds4

About (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol

(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol (PubChem CID 166880158) has the molecular formula C27H41F3O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
PubChem CID166880158
Molecular FormulaC27H41F3O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2CCC[C@]1(O)CCOC1
InChIInChI=1S/C27H41F3O3/c1-23-11-9-22-20(7-5-19-16-26(32,27(28,29)30)13-12-24(19,22)2)21(23)8-6-18(23)4-3-10-25(31)14-15-33-17-25/h5,18,20-22,31-32H,3-4,6-17H2,1-2H3/t18-,20-,21-,22-,23+,24-,25-,26-/m0/s1
InChIKeyJHWZGKNOHJQWOT-NXDQBNBWSA-N
XLogP6.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol with MolForge

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Related Compounds

3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane
CID 168939421
(3S)-3-[(3R)-3-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 163559668
(3S,8S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 170097791
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939557
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230500
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880109
(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 170097790
(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230644
ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144728844
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604509
(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728545
(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939429

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol?
The IUPAC name of (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol (CID 166880158) is (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol.
What is the SMILES notation for (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol?
The canonical SMILES for (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(C(F)(F)F)CC[C@@]43C)[C@@H]1CC[C@@H]2CCC[C@]1(O)CCOC1.
What is the InChIKey of (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol?
The InChIKey is JHWZGKNOHJQWOT-NXDQBNBWSA-N. The full InChI is InChI=1S/C27H41F3O3/c1-23-11-9-22-20(7-5-19-16-26(32,27(28,29)30)13-12-24(19,22)2)21(23)8-6-18(23)4-3-10-25(31)14-15-33-17-25/h5,18,20-22,31-32H,3-4,6-17H2,1-2H3/t18-,20-,21-,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol?
(3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol has a molecular weight of 470.62 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol is sourced from PubChem (CID 166880158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).