(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C25H32O3 — CID 71457257

IUPAC(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C25H32O3/c1-4-5-6-7-14-28-22-16-18-19-8-9-23(27)25(19,3)13-11-20(18)24(2)12-10-17(26)15-21(22)24/h10,12,15,18-20,22H,4-5,8-9,11,13-14,16H2,1-3H3/t18-,19-,20-,22+,24+,25-/m0/s1
InChIKeyUEXJOVAPPMYIFD-WIFUEDSZSA-N
MW380.53 g/mol
LogP4.66
Rot. Bonds3

About (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 71457257) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID71457257
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C25H32O3/c1-4-5-6-7-14-28-22-16-18-19-8-9-23(27)25(19,3)13-11-20(18)24(2)12-10-17(26)15-21(22)24/h10,12,15,18-20,22H,4-5,8-9,11,13-14,16H2,1-3H3/t18-,19-,20-,22+,24+,25-/m0/s1
InChIKeyUEXJOVAPPMYIFD-WIFUEDSZSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 71457257) is (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is CCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UEXJOVAPPMYIFD-WIFUEDSZSA-N. The full InChI is InChI=1S/C25H32O3/c1-4-5-6-7-14-28-22-16-18-19-8-9-23(27)25(19,3)13-11-20(18)24(2)12-10-17(26)15-21(22)24/h10,12,15,18-20,22H,4-5,8-9,11,13-14,16H2,1-3H3/t18-,19-,20-,22+,24+,25-/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 380.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 71457257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).