(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C19H27BrO2 — CID 125031719

IUPAC(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]3CCC[C@@]3(C)[C@@H](Br)C(=O)[C@@H]12
InChIInChI=1S/C19H27BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11,13-15,17H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19+/m0/s1
InChIKeyQWGULHWDLZYDCS-MWZXCWOKSA-N
MW367.33 g/mol
LogP4.54
Rot. Bonds

About (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 125031719) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID125031719
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Name(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]3CCC[C@@]3(C)[C@@H](Br)C(=O)[C@@H]12
InChIInChI=1S/C19H27BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11,13-15,17H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19+/m0/s1
InChIKeyQWGULHWDLZYDCS-MWZXCWOKSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
2-[(8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 154101418
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
2-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 154109523
(2S,7S,14R)-14-hydroxy-2,11-dimethyltricyclo[8.7.0.02,7]heptadecan-5-one
CID 134233217
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124898959
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 125031719) is (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]3CCC[C@@]3(C)[C@@H](Br)C(=O)[C@@H]12.
What is the InChIKey of (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is QWGULHWDLZYDCS-MWZXCWOKSA-N. The full InChI is InChI=1S/C19H27BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11,13-15,17H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19+/m0/s1.
What are the key properties of (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 367.33 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10S,12R,13R,14R)-12-bromo-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 125031719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).