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

C21H35FO — CID 139407788

IUPAC(3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H35FO/c1-4-17-19(22)11-18-16-6-5-13-12-20(2,23)9-7-14(13)15(16)8-10-21(17,18)3/h13-19,23H,4-12H2,1-3H3/t13?,14-,15+,16+,17-,18-,19+,20+,21+/m0/s1
InChIKeyDCQOZJRHLYUNGX-KBLXOXIESA-N
MW322.51 g/mol
LogP5.36
Rot. Bonds1

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

(3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 139407788) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID139407788
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name(3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H35FO/c1-4-17-19(22)11-18-16-6-5-13-12-20(2,23)9-7-14(13)15(16)8-10-21(17,18)3/h13-19,23H,4-12H2,1-3H3/t13?,14-,15+,16+,17-,18-,19+,20+,21+/m0/s1
InChIKeyDCQOZJRHLYUNGX-KBLXOXIESA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 139407788) is (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DCQOZJRHLYUNGX-KBLXOXIESA-N. The full InChI is InChI=1S/C21H35FO/c1-4-17-19(22)11-18-16-6-5-13-12-20(2,23)9-7-14(13)15(16)8-10-21(17,18)3/h13-19,23H,4-12H2,1-3H3/t13?,14-,15+,16+,17-,18-,19+,20+,21+/m0/s1.
What are the key properties of (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 322.51 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9R,10S,13S,14S,16R,17R)-17-ethyl-16-fluoro-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 139407788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).