(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C21H30O2 — CID 90910768

IUPAC(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCCCC12CC[C@]3(C)CC(O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C21H30O2/c1-3-8-21-10-9-20(2)13-16(23)12-19(20)18(21)6-4-14-11-15(22)5-7-17(14)21/h5,7,11,16,18-19,22-23H,3-4,6,8-10,12-13H2,1-2H3/t16?,18-,19-,20+,21?/m0/s1
InChIKeyVWAHIVOFRSQMGC-ZQZWVVTOSA-N
MW314.47 g/mol
LogP4.56
Rot. Bonds2

About (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 90910768) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID90910768
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCCCC12CC[C@]3(C)CC(O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C21H30O2/c1-3-8-21-10-9-20(2)13-16(23)12-19(20)18(21)6-4-14-11-15(22)5-7-17(14)21/h5,7,11,16,18-19,22-23H,3-4,6,8-10,12-13H2,1-2H3/t16?,18-,19-,20+,21?/m0/s1
InChIKeyVWAHIVOFRSQMGC-ZQZWVVTOSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(8S,9R,13R,14S,16R)-9-but-1-enyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 69104870
(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
CID 139931643
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
7-phenyl-4b-propyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 142848181
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91390695
[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10382635
(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol
CID 70512173
(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 10382650
(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25258385
(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol
CID 142090111
(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide
CID 3042929
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098

Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 90910768) is (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is CCCC12CC[C@]3(C)CC(O)C[C@H]3[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is VWAHIVOFRSQMGC-ZQZWVVTOSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-8-21-10-9-20(2)13-16(23)12-19(20)18(21)6-4-14-11-15(22)5-7-17(14)21/h5,7,11,16,18-19,22-23H,3-4,6,8-10,12-13H2,1-2H3/t16?,18-,19-,20+,21?/m0/s1.
What are the key properties of (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 314.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 90910768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).