(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C21H27FO2 — CID 68657564

IUPAC(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@]12CCc3cc(OC)ccc3[C@H]1CC[C@@]1(C)[C@H]2C[C@@H](F)[C@@H]1O
InChIInChI=1S/C21H27FO2/c1-4-21-10-7-13-11-14(24-3)5-6-15(13)16(21)8-9-20(2)18(21)12-17(22)19(20)23/h4-6,11,16-19,23H,1,7-10,12H2,2-3H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyDKIKJIHWRNWGNA-COXXTLHVSA-N
MW330.44 g/mol
LogP4.42
Rot. Bonds2

About (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 68657564) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID68657564
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@]12CCc3cc(OC)ccc3[C@H]1CC[C@@]1(C)[C@H]2C[C@@H](F)[C@@H]1O
InChIInChI=1S/C21H27FO2/c1-4-21-10-7-13-11-14(24-3)5-6-15(13)16(21)8-9-20(2)18(21)12-17(22)19(20)23/h4-6,11,16-19,23H,1,7-10,12H2,2-3H3/t16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyDKIKJIHWRNWGNA-COXXTLHVSA-N
XLogP4.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90689262
[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69104931
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320
[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
CID 16662218
(13S,17S)-16-azido-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 166652254
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 68657564) is (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C=C[C@@]12CCc3cc(OC)ccc3[C@H]1CC[C@@]1(C)[C@H]2C[C@@H](F)[C@@H]1O.
What is the InChIKey of (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is DKIKJIHWRNWGNA-COXXTLHVSA-N. The full InChI is InChI=1S/C21H27FO2/c1-4-21-10-7-13-11-14(24-3)5-6-15(13)16(21)8-9-20(2)18(21)12-17(22)19(20)23/h4-6,11,16-19,23H,1,7-10,12H2,2-3H3/t16-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 330.44 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 68657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).