(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H43FO2 — CID 129050437

IUPAC(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@](C)(O)CCc1ccc(F)cc1
InChIInChI=1S/C29H43FO2/c1-27-15-13-22(31)18-20(27)6-9-23-24-10-11-26(28(24,2)16-14-25(23)27)29(3,32)17-12-19-4-7-21(30)8-5-19/h4-5,7-8,20,22-26,31-32H,6,9-18H2,1-3H3/t20-,22-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyCLTUVKBHHLXSQL-ZUZBAXIESA-N
MW442.66 g/mol
LogP6.53
Rot. Bonds4

About (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129050437) has the molecular formula C29H43FO2 and a molecular weight of 442.66 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID129050437
Molecular FormulaC29H43FO2
Molecular Weight442.66 g/mol
Exact Mass442.32
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@](C)(O)CCc1ccc(F)cc1
InChIInChI=1S/C29H43FO2/c1-27-15-13-22(31)18-20(27)6-9-23-24-10-11-26(28(24,2)16-14-25(23)27)29(3,32)17-12-19-4-7-21(30)8-5-19/h4-5,7-8,20,22-26,31-32H,6,9-18H2,1-3H3/t20-,22-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyCLTUVKBHHLXSQL-ZUZBAXIESA-N
XLogP6.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091957
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129093068
(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155130733
(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304043
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropane-1,3-diol
CID 163519026
17-[4-(4-fluorophenyl)-3-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304047
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11761133
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-methylphenyl)-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R)-4-(4-methylphenyl)-2-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-ol
CID 161066088
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 129050437) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@](C)(O)CCc1ccc(F)cc1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CLTUVKBHHLXSQL-ZUZBAXIESA-N. The full InChI is InChI=1S/C29H43FO2/c1-27-15-13-22(31)18-20(27)6-9-23-24-10-11-26(28(24,2)16-14-25(23)27)29(3,32)17-12-19-4-7-21(30)8-5-19/h4-5,7-8,20,22-26,31-32H,6,9-18H2,1-3H3/t20-,22-,23-,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.66 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).