(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

C21H27FO2 — CID 91562297

IUPAC(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC=C(F)C[C@H]1[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C[C@H]1O
InChIInChI=1S/C21H27FO2/c1-12(22)9-18-19(24)11-21(2)8-7-16-15-6-4-14(23)10-13(15)3-5-17(16)20(18)21/h4,6,10,16-20,23-24H,1,3,5,7-9,11H2,2H3/t16-,17-,18-,19-,20-,21-/m1/s1
InChIKeyZXKWBNJFZPBSLT-UCGFNCKJSA-N
MW330.44 g/mol
LogP4.71
Rot. Bonds2

About (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (PubChem CID 91562297) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
PubChem CID91562297
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC=C(F)C[C@H]1[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C[C@H]1O
InChIInChI=1S/C21H27FO2/c1-12(22)9-18-19(24)11-21(2)8-7-16-15-6-4-14(23)10-13(15)3-5-17(16)20(18)21/h4,6,10,16-20,23-24H,1,3,5,7-9,11H2,2H3/t16-,17-,18-,19-,20-,21-/m1/s1
InChIKeyZXKWBNJFZPBSLT-UCGFNCKJSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 21076461
(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (CID 91562297) is (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is C=C(F)C[C@H]1[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C[C@H]1O.
What is the InChIKey of (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is ZXKWBNJFZPBSLT-UCGFNCKJSA-N. The full InChI is InChI=1S/C21H27FO2/c1-12(22)9-18-19(24)11-21(2)8-7-16-15-6-4-14(23)10-13(15)3-5-17(16)20(18)21/h4,6,10,16-20,23-24H,1,3,5,7-9,11H2,2H3/t16-,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 330.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 91562297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).