(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C20H28O — CID 87443146

IUPAC(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC#C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,12,14-19,21H,4-11H2,2H3/t14-,15?,16-,17+,18+,19-,20+/m0/s1
InChIKeyRWFOFKZKKZTERW-BIYVNZFSSA-N
MW284.44 g/mol
LogP4.17
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 87443146) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID87443146
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC#C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,12,14-19,21H,4-11H2,2H3/t14-,15?,16-,17+,18+,19-,20+/m0/s1
InChIKeyRWFOFKZKKZTERW-BIYVNZFSSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22794413
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54354206
(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59976984
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
[(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 87697302
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 16141
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 87443146) is (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C#C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is RWFOFKZKKZTERW-BIYVNZFSSA-N. The full InChI is InChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,12,14-19,21H,4-11H2,2H3/t14-,15?,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 284.44 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 87443146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).