(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C22H30O2 — CID 171380807

IUPAC(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)C=C2CC[C@@H]3[C@H](C(=C)C[C@]4(CC)[C@@H](O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C22H30O2/c1-4-21(24)11-10-16-15(13-21)6-7-17-18-8-9-19(23)22(18,5-2)12-14(3)20(16)17/h1,13,16-20,23-24H,3,5-12H2,2H3/t16-,17-,18-,19-,20+,21?,22-/m0/s1
InChIKeyNXYFKRJIOGDMHW-STBKVDIISA-N
MW326.48 g/mol
LogP3.84
Rot. Bonds1

About (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 171380807) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID171380807
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#CC1(O)C=C2CC[C@@H]3[C@H](C(=C)C[C@]4(CC)[C@@H](O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C22H30O2/c1-4-21(24)11-10-16-15(13-21)6-7-17-18-8-9-19(23)22(18,5-2)12-14(3)20(16)17/h1,13,16-20,23-24H,3,5-12H2,2H3/t16-,17-,18-,19-,20+,21?,22-/m0/s1
InChIKeyNXYFKRJIOGDMHW-STBKVDIISA-N
XLogP3.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9S,10S,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 176520151
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 71587177
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
CID 138501809
CID 138501809
(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 142858893
ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 142858892
[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate
CID 10098197
(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70476210
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
CID 145361499
CID 145361499
17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18000936

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 171380807) is (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C#CC1(O)C=C2CC[C@@H]3[C@H](C(=C)C[C@]4(CC)[C@@H](O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NXYFKRJIOGDMHW-STBKVDIISA-N. The full InChI is InChI=1S/C22H30O2/c1-4-21(24)11-10-16-15(13-21)6-7-17-18-8-9-19(23)22(18,5-2)12-14(3)20(16)17/h1,13,16-20,23-24H,3,5-12H2,2H3/t16-,17-,18-,19-,20+,21?,22-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 326.48 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-13-ethyl-3-ethynyl-11-methylidene-1,2,6,7,8,9,10,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 171380807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).