(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C20H26 — CID 154336368

IUPAC(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC#CC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H26/c1-2-12-20-13-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-14-20/h1,3,6,9,16-19H,4-5,7-8,10-14H2/t16-,17+,18+,19-,20-/m0/s1
InChIKeyPTKXHKCVGZIYLY-MDMHHNQBSA-N
MW266.43 g/mol
LogP5.12
Rot. Bonds1

About (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 154336368) has the molecular formula C20H26 and a molecular weight of 266.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID154336368
Molecular FormulaC20H26
Molecular Weight266.43 g/mol
Exact Mass266.20
IUPAC Name(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC#CC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C20H26/c1-2-12-20-13-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-14-20/h1,3,6,9,16-19H,4-5,7-8,10-14H2/t16-,17+,18+,19-,20-/m0/s1
InChIKeyPTKXHKCVGZIYLY-MDMHHNQBSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 154336368) is (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C#CC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=CCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is PTKXHKCVGZIYLY-MDMHHNQBSA-N. The full InChI is InChI=1S/C20H26/c1-2-12-20-13-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-14-20/h1,3,6,9,16-19H,4-5,7-8,10-14H2/t16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 266.43 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 154336368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).