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

C19H29FO — CID 22295881

IUPAC(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)C2=C1C[C@H](F)CC2
InChIInChI=1S/C19H29FO/c1-11-9-16-14(13-4-3-12(20)10-15(11)13)7-8-19(2)17(16)5-6-18(19)21/h11-12,14,16-18,21H,3-10H2,1-2H3/t11-,12-,14-,16-,17+,18+,19+/m1/s1
InChIKeyHCEHOYVTLZIVER-LAPMFEOTSA-N
MW292.44 g/mol
LogP4.65
Rot. Bonds

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

(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22295881) has the molecular formula C19H29FO and a molecular weight of 292.44 g/mol. Its IUPAC name is (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22295881
Molecular FormulaC19H29FO
Molecular Weight292.44 g/mol
Exact Mass292.22
IUPAC Name(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)C2=C1C[C@H](F)CC2
InChIInChI=1S/C19H29FO/c1-11-9-16-14(13-4-3-12(20)10-15(11)13)7-8-19(2)17(16)5-6-18(19)21/h11-12,14,16-18,21H,3-10H2,1-2H3/t11-,12-,14-,16-,17+,18+,19+/m1/s1
InChIKeyHCEHOYVTLZIVER-LAPMFEOTSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686604
ethane;(6S,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686608
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
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CID 99574477
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(8S,9S,10S,13S,14R,17S)-4-bromo-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125124419
4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
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CID 11761880

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 22295881) is (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)C2=C1C[C@H](F)CC2.
What is the InChIKey of (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is HCEHOYVTLZIVER-LAPMFEOTSA-N. The full InChI is InChI=1S/C19H29FO/c1-11-9-16-14(13-4-3-12(20)10-15(11)13)7-8-19(2)17(16)5-6-18(19)21/h11-12,14,16-18,21H,3-10H2,1-2H3/t11-,12-,14-,16-,17+,18+,19+/m1/s1.
What are the key properties of (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 292.44 g/mol, XLogP of 4.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R,9S,13S,14S,17S)-3-fluoro-6,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22295881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).