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

C21H22Br2O2 — CID 56610695

IUPAC(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12C=CC(=O)C=C1[C@H](Br)[C@@H](Br)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H22Br2O2/c1-3-8-21-10-6-12(24)11-15(21)18(22)19(23)17-13-4-5-16(25)20(13,2)9-7-14(17)21/h1,6,10-11,13-14,17-19H,4-5,7-9H2,2H3/t13-,14-,17-,18-,19-,20-,21+/m0/s1
InChIKeyTXLDKLWBEFKCBM-AFWRVKQNSA-N
MW466.21 g/mol
LogP4.61
Rot. Bonds1

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

(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56610695) has the molecular formula C21H22Br2O2 and a molecular weight of 466.21 g/mol. Its IUPAC name is (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID56610695
Molecular FormulaC21H22Br2O2
Molecular Weight466.21 g/mol
Exact Mass464.00
IUPAC Name(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CC[C@]12C=CC(=O)C=C1[C@H](Br)[C@@H](Br)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H22Br2O2/c1-3-8-21-10-6-12(24)11-15(21)18(22)19(23)17-13-4-5-16(25)20(13,2)9-7-14(17)21/h1,6,10-11,13-14,17-19H,4-5,7-9H2,2H3/t13-,14-,17-,18-,19-,20-,21+/m0/s1
InChIKeyTXLDKLWBEFKCBM-AFWRVKQNSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(6S,7S,8R,9S,10S,13S,14S)-6,7-dibromo-10-(3-iodoprop-2-ynyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 56638277
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(10R)-6,13-dimethyl-10-prop-2-ynyl-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10267914
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11681199
(6R,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11842920
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] thiocyanate
CID 139664466
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] propanoate
CID 101076366
(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632060
(6S,8R,9S,10R,13S,14S)-6-hexyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10547023
(6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 71450101

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 56610695) is (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C#CC[C@]12C=CC(=O)C=C1[C@H](Br)[C@@H](Br)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is TXLDKLWBEFKCBM-AFWRVKQNSA-N. The full InChI is InChI=1S/C21H22Br2O2/c1-3-8-21-10-6-12(24)11-15(21)18(22)19(23)17-13-4-5-16(25)20(13,2)9-7-14(17)21/h1,6,10-11,13-14,17-19H,4-5,7-9H2,2H3/t13-,14-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 466.21 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,9S,10R,13S,14S)-6,7-dibromo-13-methyl-10-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56610695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).