(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

C22H30O2 — CID 69104870

IUPAC(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
SMILESCCC=C[C@]12CC[C@]3(C)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H30O2/c1-3-4-9-22-11-10-21(2)14-17(24)13-20(21)19(22)7-5-15-12-16(23)6-8-18(15)22/h4,6,8-9,12,17,19-20,23-24H,3,5,7,10-11,13-14H2,1-2H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyHMROXUYHKXOTCB-WHCFWRGISA-N
MW326.48 g/mol
LogP4.73
Rot. Bonds2

About (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

(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 (PubChem CID 69104870) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69104870
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(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
SMILESCCC=C[C@]12CC[C@]3(C)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H30O2/c1-3-4-9-22-11-10-21(2)14-17(24)13-20(21)19(22)7-5-15-12-16(23)6-8-18(15)22/h4,6,8-9,12,17,19-20,23-24H,3,5,7,10-11,13-14H2,1-2H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyHMROXUYHKXOTCB-WHCFWRGISA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(8S,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695790
(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695789
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
[(8S,9R,13R,14S,16R)-9-ethenyl-13-ethyl-3-hydroxy-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10360798
(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,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
CID 11887731
(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC=C[C@]12CC[C@]3(C)C[C@H](O)C[C@H]3[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of (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?
The InChIKey is HMROXUYHKXOTCB-WHCFWRGISA-N. The full InChI is InChI=1S/C22H30O2/c1-3-4-9-22-11-10-21(2)14-17(24)13-20(21)19(22)7-5-15-12-16(23)6-8-18(15)22/h4,6,8-9,12,17,19-20,23-24H,3,5,7,10-11,13-14H2,1-2H3/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69104870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).