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

C29H40O3 — CID 71453732

IUPAC(6R,8R,9S,10R,13S,14S)-6-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCCCCCCC#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/C29H40O3/c1-4-5-6-7-8-9-10-11-18-32-26-20-22-23-12-13-27(31)29(23,3)17-15-24(22)28(2)16-14-21(30)19-25(26)28/h14,16,19,22-24,26H,4-9,12-13,15,17-18,20H2,1-3H3/t22-,23-,24-,26+,28+,29-/m0/s1
InChIKeyPKPMKVLHGZEUSZ-MFKATJNZSA-N
MW436.64 g/mol
LogP6.22
Rot. Bonds7

About (6R,8R,9S,10R,13S,14S)-6-dec-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-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 71453732) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-6-dec-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-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID71453732
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name(6R,8R,9S,10R,13S,14S)-6-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCCCCCCCC#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/C29H40O3/c1-4-5-6-7-8-9-10-11-18-32-26-20-22-23-12-13-27(31)29(23,3)17-15-24(22)28(2)16-14-21(30)19-25(26)28/h14,16,19,22-24,26H,4-9,12-13,15,17-18,20H2,1-3H3/t22-,23-,24-,26+,28+,29-/m0/s1
InChIKeyPKPMKVLHGZEUSZ-MFKATJNZSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,8R,9S,10R,13S,14S)-6-dec-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-dec-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-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 71453732) is (6R,8R,9S,10R,13S,14S)-6-dec-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-dec-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-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is CCCCCCCC#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-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PKPMKVLHGZEUSZ-MFKATJNZSA-N. The full InChI is InChI=1S/C29H40O3/c1-4-5-6-7-8-9-10-11-18-32-26-20-22-23-12-13-27(31)29(23,3)17-15-24(22)28(2)16-14-21(30)19-25(26)28/h14,16,19,22-24,26H,4-9,12-13,15,17-18,20H2,1-3H3/t22-,23-,24-,26+,28+,29-/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-6-dec-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-dec-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 436.64 g/mol, XLogP of 6.22, 7 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-dec-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 71453732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).